(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol

C21H20OS — CID 102036491

IUPAC(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
SMILESCc1ccc(S[C@@H](c2ccccc2)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C21H20OS/c1-16-12-14-19(15-13-16)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-22H,1H3/t20-,21-/m0/s1
InChIKeyUWBKGYLPEYWNEJ-SFTDATJTSA-N
MW320.46 g/mol
LogP5.56
Rot. Bonds5

About (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol

(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol (PubChem CID 102036491) has the molecular formula C21H20OS and a molecular weight of 320.46 g/mol. Its IUPAC name is (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol.

Molecular Properties

Compound Name(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
PubChem CID102036491
Molecular FormulaC21H20OS
Molecular Weight320.46 g/mol
Exact Mass320.12
IUPAC Name(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
SMILESCc1ccc(S[C@@H](c2ccccc2)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C21H20OS/c1-16-12-14-19(15-13-16)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-22H,1H3/t20-,21-/m0/s1
InChIKeyUWBKGYLPEYWNEJ-SFTDATJTSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
[4-(Methylsulfanyl)phenyl]methanol
CID 592968
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162645612
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
CID 162658816
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
CID 162672766
1-Thianthren-2-ylethanol
CID 515169
p-(Phenylthio)benzyl alcohol
CID 80593
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol?
The IUPAC name of (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol (CID 102036491) is (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol.
What is the SMILES notation for (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol?
The canonical SMILES for (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol is Cc1ccc(S[C@@H](c2ccccc2)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol?
The InChIKey is UWBKGYLPEYWNEJ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H20OS/c1-16-12-14-19(15-13-16)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-22H,1H3/t20-,21-/m0/s1.
What are the key properties of (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol?
(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol has a molecular weight of 320.46 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol is sourced from PubChem (CID 102036491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).