2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine

C14H20ClNS — CID 103291100

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)C(SCc2ccccc2Cl)C1
InChIInChI=1S/C14H20ClNS/c1-10-6-7-13(16)14(8-10)17-9-11-4-2-3-5-12(11)15/h2-5,10,13-14H,6-9,16H2,1H3
InChIKeyISXBYVIPTKGBFI-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.09
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine

2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine (PubChem CID 103291100) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine
PubChem CID103291100
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)C(SCc2ccccc2Cl)C1
InChIInChI=1S/C14H20ClNS/c1-10-6-7-13(16)14(8-10)17-9-11-4-2-3-5-12(11)15/h2-5,10,13-14H,6-9,16H2,1H3
InChIKeyISXBYVIPTKGBFI-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine (CID 103291100) is 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine is CC1CCC(N)C(SCc2ccccc2Cl)C1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine?
The InChIKey is ISXBYVIPTKGBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-10-6-7-13(16)14(8-10)17-9-11-4-2-3-5-12(11)15/h2-5,10,13-14H,6-9,16H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine?
2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine has a molecular weight of 269.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 103291100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).