trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol

C13H19NOS — CID 950829

IUPACtrans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol
SMILESCc1cccc(N)c1S[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H19NOS/c1-9-5-4-6-10(14)13(9)16-12-8-3-2-7-11(12)15/h4-6,11-12,15H,2-3,7-8,14H2,1H3/t11-,12-/m1/s1
InChIKeyLJGIJNFBHPWGCW-VXGBXAGGSA-N
MW237.37 g/mol
LogP2.97
Rot. Bonds2

About trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol

trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol (PubChem CID 950829) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol
PubChem CID950829
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Nametrans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol
SMILESCc1cccc(N)c1S[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H19NOS/c1-9-5-4-6-10(14)13(9)16-12-8-3-2-7-11(12)15/h4-6,11-12,15H,2-3,7-8,14H2,1H3/t11-,12-/m1/s1
InChIKeyLJGIJNFBHPWGCW-VXGBXAGGSA-N
XLogP2.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol (CID 950829) is trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol is Cc1cccc(N)c1S[C@@H]1CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol?
The InChIKey is LJGIJNFBHPWGCW-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-5-4-6-10(14)13(9)16-12-8-3-2-7-11(12)15/h4-6,11-12,15H,2-3,7-8,14H2,1H3/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol?
trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol has a molecular weight of 237.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2-amino-6-methylphenyl)sulfanylcyclohexan-1-ol is sourced from PubChem (CID 950829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).