(1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol

C21H26OS — CID 135032118

IUPAC(1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol
SMILESO[C@@H](C1CCCCC1)[C@@H](Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H26OS/c22-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)23-19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20-22H,2,6-7,12-13,16H2/t20-,21+/m1/s1
InChIKeyYBMSWQSYVWHIIT-RTWAWAEBSA-N
MW326.50 g/mol
LogP5.33
Rot. Bonds6

About (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol

(1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol (PubChem CID 135032118) has the molecular formula C21H26OS and a molecular weight of 326.50 g/mol. Its IUPAC name is (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol
PubChem CID135032118
Molecular FormulaC21H26OS
Molecular Weight326.50 g/mol
Exact Mass326.17
IUPAC Name(1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol
SMILESO[C@@H](C1CCCCC1)[C@@H](Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H26OS/c22-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)23-19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20-22H,2,6-7,12-13,16H2/t20-,21+/m1/s1
InChIKeyYBMSWQSYVWHIIT-RTWAWAEBSA-N
XLogP5.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 155552943
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
2-Phenyl-2-phenylthioethanol
CID 11264720
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol?
The IUPAC name of (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol (CID 135032118) is (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol.
What is the SMILES notation for (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol?
The canonical SMILES for (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol is O[C@@H](C1CCCCC1)[C@@H](Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol?
The InChIKey is YBMSWQSYVWHIIT-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H26OS/c22-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)23-19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20-22H,2,6-7,12-13,16H2/t20-,21+/m1/s1.
What are the key properties of (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol?
(1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol has a molecular weight of 326.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-cyclohexyl-3-phenyl-2-phenylsulfanylpropan-1-ol is sourced from PubChem (CID 135032118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).