1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol

C23H24O2S2 — CID 12696523

IUPAC1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
SMILESCc1ccc(SC(C(O)Cc2ccccc2)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24O2S2/c1-17-8-12-20(13-9-17)26-23(22(24)16-19-6-4-3-5-7-19)27(25)21-14-10-18(2)11-15-21/h3-15,22-24H,16H2,1-2H3
InChIKeyWIJUDSWFCISVOK-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.13
Rot. Bonds7

About 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol

1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol (PubChem CID 12696523) has the molecular formula C23H24O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
PubChem CID12696523
Molecular FormulaC23H24O2S2
Molecular Weight396.58 g/mol
Exact Mass396.12
IUPAC Name1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
SMILESCc1ccc(SC(C(O)Cc2ccccc2)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24O2S2/c1-17-8-12-20(13-9-17)26-23(22(24)16-19-6-4-3-5-7-19)27(25)21-14-10-18(2)11-15-21/h3-15,22-24H,16H2,1-2H3
InChIKeyWIJUDSWFCISVOK-UHFFFAOYSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
CID 60722243
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(1R,2S)-2-chloro-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 10613755
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol (CID 12696523) is 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol is Cc1ccc(SC(C(O)Cc2ccccc2)S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol?
The InChIKey is WIJUDSWFCISVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S2/c1-17-8-12-20(13-9-17)26-23(22(24)16-19-6-4-3-5-7-19)27(25)21-14-10-18(2)11-15-21/h3-15,22-24H,16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol?
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol has a molecular weight of 396.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol is sourced from PubChem (CID 12696523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).