1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine

C16H24ClNS — CID 63532457

IUPAC1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SC2CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C16H24ClNS/c1-11-5-4-6-14(9-11)19-16-8-7-13(10-15(16)17)12(2)18-3/h7-8,10-12,14,18H,4-6,9H2,1-3H3
InChIKeyZJGJRAMDYOFKPX-UHFFFAOYSA-N
MW297.89 g/mol
LogP5.29
Rot. Bonds4

About 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine

1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 63532457) has the molecular formula C16H24ClNS and a molecular weight of 297.89 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
PubChem CID63532457
Molecular FormulaC16H24ClNS
Molecular Weight297.89 g/mol
Exact Mass297.13
IUPAC Name1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SC2CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C16H24ClNS/c1-11-5-4-6-14(9-11)19-16-8-7-13(10-15(16)17)12(2)18-3/h7-8,10-12,14,18H,4-6,9H2,1-3H3
InChIKeyZJGJRAMDYOFKPX-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.89
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine (CID 63532457) is 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(SC2CCCC(C)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is ZJGJRAMDYOFKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNS/c1-11-5-4-6-14(9-11)19-16-8-7-13(10-15(16)17)12(2)18-3/h7-8,10-12,14,18H,4-6,9H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine?
1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 297.89 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 63532457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).