3D structure for 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol (DB02881)

448797
  -OEChem-10051720043D

43 44  0     0  0  0  0  0  0999 V2000
   -0.0001   -0.0001   -2.6474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.3750    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -1.3748    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -1.2576    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.2578    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.2259    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    0.2260    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.5455   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    0.5455   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.6959    2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -2.4911    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.6962    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    2.4912    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.4074   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.4085   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.0465    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.0464    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.6797   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -1.6797   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    1.9992   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.9992   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.8727    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    0.8459    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.5392   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.5389   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -2.2051    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -2.3861    2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.8311    2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -2.1980   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -3.1858    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -3.0380   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    2.2111    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.3811    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.8309    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    2.1977   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    3.1836    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.0401   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    2.4356   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -2.4349   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    2.9922   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -2.9943   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    1.0427    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.2953    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NEMLLZAROZVCCE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)C1=CC(SC2=CC=C(O)C(=C2)C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3

> <INCHI_KEY>
NEMLLZAROZVCCE-UHFFFAOYSA-N

> <FORMULA>
C18H22O2S

> <MOLECULAR_WEIGHT>
302.431

> <EXACT_MASS>
302.134050638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0051912463525606925

> <JCHEM_AVERAGE_POLARIZABILITY>
34.125917551895114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.044882937666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.066189596537786

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457293521229717

> <JCHEM_PKA_STRONGEST_BASIC>
-5.721495738234253

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.08550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol (DB02881)

Structure for 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol (DB02881)