1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol

C15H23NOS — CID 55111272

IUPAC1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol
SMILESCC1CCCC(SCC(O)c2cccc(N)c2)C1
InChIInChI=1S/C15H23NOS/c1-11-4-2-7-14(8-11)18-10-15(17)12-5-3-6-13(16)9-12/h3,5-6,9,11,14-15,17H,2,4,7-8,10,16H2,1H3
InChIKeyRKSJPWMPCNUMIC-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.61
Rot. Bonds4

About 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol

1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol (PubChem CID 55111272) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol
PubChem CID55111272
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol
SMILESCC1CCCC(SCC(O)c2cccc(N)c2)C1
InChIInChI=1S/C15H23NOS/c1-11-4-2-7-14(8-11)18-10-15(17)12-5-3-6-13(16)9-12/h3,5-6,9,11,14-15,17H,2,4,7-8,10,16H2,1H3
InChIKeyRKSJPWMPCNUMIC-UHFFFAOYSA-N
XLogP3.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol?
The IUPAC name of 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol (CID 55111272) is 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol.
What is the SMILES notation for 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol?
The canonical SMILES for 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol is CC1CCCC(SCC(O)c2cccc(N)c2)C1.
What is the InChIKey of 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol?
The InChIKey is RKSJPWMPCNUMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11-4-2-7-14(8-11)18-10-15(17)12-5-3-6-13(16)9-12/h3,5-6,9,11,14-15,17H,2,4,7-8,10,16H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol?
1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol has a molecular weight of 265.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol is sourced from PubChem (CID 55111272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).