[1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol

C13H18ClNOS — CID 79640773

IUPAC[1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol
SMILESNC1(CO)CCCC(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNOS/c14-10-3-5-11(6-4-10)17-12-2-1-7-13(15,8-12)9-16/h3-6,12,16H,1-2,7-9,15H2
InChIKeyKPWWVBRSXAJSLL-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.06
Rot. Bonds3

About [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol

[1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol (PubChem CID 79640773) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol
PubChem CID79640773
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name[1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol
SMILESNC1(CO)CCCC(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNOS/c14-10-3-5-11(6-4-10)17-12-2-1-7-13(15,8-12)9-16/h3-6,12,16H,1-2,7-9,15H2
InChIKeyKPWWVBRSXAJSLL-UHFFFAOYSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol?
The IUPAC name of [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol (CID 79640773) is [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol.
What is the SMILES notation for [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol?
The canonical SMILES for [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol is NC1(CO)CCCC(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol?
The InChIKey is KPWWVBRSXAJSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-10-3-5-11(6-4-10)17-12-2-1-7-13(15,8-12)9-16/h3-6,12,16H,1-2,7-9,15H2.
What are the key properties of [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol?
[1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol has a molecular weight of 271.81 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-chlorophenyl)sulfanylcyclohexyl]methanol is sourced from PubChem (CID 79640773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).