trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol

C13H19NOS — CID 102730841

IUPACtrans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
SMILESCSc1cccc(N[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C13H19NOS/c1-16-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15/h4-6,9,12-15H,2-3,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyPLTVSSZBLRRSBT-CHWSQXEVSA-N
MW237.37 g/mol
LogP3.12
Rot. Bonds3

About trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol

trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol (PubChem CID 102730841) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
PubChem CID102730841
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Nametrans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
SMILESCSc1cccc(N[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C13H19NOS/c1-16-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15/h4-6,9,12-15H,2-3,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyPLTVSSZBLRRSBT-CHWSQXEVSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylsulfanylanilino)cyclopentan-1-ol
CID 60886676
N-(2-methylcyclohexyl)-3-methylsulfanylaniline
CID 43105027
trans-(1R,2R)-2-(3-fluoroanilino)cyclopentan-1-ol
CID 93345851
2-(3-bromoanilino)cyclohexan-1-ol
CID 60884414
trans-(1S,2S)-2-(3-propan-2-ylanilino)cyclohexan-1-ol
CID 102730989
trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
CID 102730833
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904
trans-(1S,2S)-2-(3,4-difluoroanilino)cyclohexan-1-ol
CID 102730932
trans-(1R,2R)-2-(4-fluoro-3-methylanilino)cyclohexan-1-ol
CID 102731211
2-(3,4-dimethylanilino)cycloheptan-1-ol
CID 60896994
N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
CID 95376135
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol (CID 102730841) is trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol is CSc1cccc(N[C@@H]2CCCC[C@H]2O)c1.
What is the InChIKey of trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol?
The InChIKey is PLTVSSZBLRRSBT-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NOS/c1-16-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15/h4-6,9,12-15H,2-3,7-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol?
trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol has a molecular weight of 237.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol is sourced from PubChem (CID 102730841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).