1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine

C15H16ClNS — CID 43286279

IUPAC1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ccccc2Cl)cc1
InChIInChI=1S/C15H16ClNS/c1-11(17-2)12-7-9-13(10-8-12)18-15-6-4-3-5-14(15)16/h3-11,17H,1-2H3
InChIKeyPJDCFECDSOZMJI-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.77
Rot. Bonds4

About 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine

1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 43286279) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
PubChem CID43286279
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ccccc2Cl)cc1
InChIInChI=1S/C15H16ClNS/c1-11(17-2)12-7-9-13(10-8-12)18-15-6-4-3-5-14(15)16/h3-11,17H,1-2H3
InChIKeyPJDCFECDSOZMJI-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine (CID 43286279) is 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is PJDCFECDSOZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-11(17-2)12-7-9-13(10-8-12)18-15-6-4-3-5-14(15)16/h3-11,17H,1-2H3.
What are the key properties of 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine?
1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 277.82 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 43286279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).