trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol

C13H18OS — CID 10987858

IUPACtrans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1SCc1ccccc1
InChIInChI=1S/C13H18OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-/m1/s1
InChIKeyKFEUHCXDITWBNA-CHWSQXEVSA-N
MW222.35 g/mol
LogP3.22
Rot. Bonds3

About trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol

trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol (PubChem CID 10987858) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol
PubChem CID10987858
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Nametrans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1SCc1ccccc1
InChIInChI=1S/C13H18OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-/m1/s1
InChIKeyKFEUHCXDITWBNA-CHWSQXEVSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(Benzylsulfonyl)cyclohexan-1-ol
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5,5-Bis(benzylthio)pentane-1,2,3,4-tetraol
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4-Phenyl-4-(phenylsulfanyl)butan-1-ol
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1-[(Phenylthio)methyl]cyclohexanol
CID 329393
2-(Phenylsulfanyl)cyclohexanol
CID 278135
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
beta-(Methylthio)benzeneethanol
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6,6-Bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol
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CID 346012

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol (CID 10987858) is trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol is O[C@@H]1CCCC[C@H]1SCc1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol?
The InChIKey is KFEUHCXDITWBNA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol?
trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol is sourced from PubChem (CID 10987858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).