trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol

C13H18OS — CID 102732787

IUPACtrans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol
SMILESCc1cccc(S[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C13H18OS/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h4-6,9,12-14H,2-3,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyLFQXZVVCIABDTH-STQMWFEESA-N
MW222.35 g/mol
LogP3.39
Rot. Bonds2

About trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol

trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol (PubChem CID 102732787) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol
PubChem CID102732787
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Nametrans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol
SMILESCc1cccc(S[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C13H18OS/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h4-6,9,12-14H,2-3,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyLFQXZVVCIABDTH-STQMWFEESA-N
XLogP3.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol (CID 102732787) is trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol is Cc1cccc(S[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol?
The InChIKey is LFQXZVVCIABDTH-STQMWFEESA-N. The full InChI is InChI=1S/C13H18OS/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h4-6,9,12-14H,2-3,7-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol?
trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol is sourced from PubChem (CID 102732787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).