2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine

C14H20ClNS — CID 64737343

IUPAC2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)C(Sc2ccc(Cl)cc2)C(N)C1
InChIInChI=1S/C14H20ClNS/c1-9-7-10(2)14(13(16)8-9)17-12-5-3-11(15)4-6-12/h3-6,9-10,13-14H,7-8,16H2,1-2H3
InChIKeyJALSBRUHJVFBIL-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.19
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine

2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine (PubChem CID 64737343) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
PubChem CID64737343
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)C(Sc2ccc(Cl)cc2)C(N)C1
InChIInChI=1S/C14H20ClNS/c1-9-7-10(2)14(13(16)8-9)17-12-5-3-11(15)4-6-12/h3-6,9-10,13-14H,7-8,16H2,1-2H3
InChIKeyJALSBRUHJVFBIL-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine (CID 64737343) is 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine is CC1CC(C)C(Sc2ccc(Cl)cc2)C(N)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine?
The InChIKey is JALSBRUHJVFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-9-7-10(2)14(13(16)8-9)17-12-5-3-11(15)4-6-12/h3-6,9-10,13-14H,7-8,16H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine?
2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine has a molecular weight of 269.84 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64737343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).