3-(3-chlorophenyl)sulfanyl-N-methylaniline

C13H12ClNS — CID 117033156

IUPAC3-(3-chlorophenyl)sulfanyl-N-methylaniline
SMILESCNc1cccc(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C13H12ClNS/c1-15-11-5-3-7-13(9-11)16-12-6-2-4-10(14)8-12/h2-9,15H,1H3
InChIKeyNPRBFNFUMBEHRX-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.53
Rot. Bonds3

About 3-(3-chlorophenyl)sulfanyl-N-methylaniline

3-(3-chlorophenyl)sulfanyl-N-methylaniline (PubChem CID 117033156) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-N-methylaniline.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-N-methylaniline
PubChem CID117033156
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name3-(3-chlorophenyl)sulfanyl-N-methylaniline
SMILESCNc1cccc(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C13H12ClNS/c1-15-11-5-3-7-13(9-11)16-12-6-2-4-10(14)8-12/h2-9,15H,1H3
InChIKeyNPRBFNFUMBEHRX-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine
CID 80892292
N-(3-chlorophenyl)sulfanylmethanamine;ethane
CID 143025296
N-methyl-3-thiophen-2-ylsulfanylaniline
CID 117033150
6-(3-chlorophenyl)sulfanyl-N,5-dimethylpyrimidin-4-amine
CID 80891996
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
5-methyl-2-[3-(methylamino)phenyl]sulfanylphenol
CID 144577557
(1S)-1-[4-(3-chlorophenyl)sulfanylphenyl]ethanamine
CID 63371446
(1R)-1-[4-(3-chlorophenyl)sulfanylphenyl]ethanol
CID 63835061
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
2-(3-chlorophenyl)sulfanyl-1,3-dimethoxybenzene
CID 132568881

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-N-methylaniline?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-N-methylaniline (CID 117033156) is 3-(3-chlorophenyl)sulfanyl-N-methylaniline.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-N-methylaniline?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-N-methylaniline is CNc1cccc(Sc2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-N-methylaniline?
The InChIKey is NPRBFNFUMBEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-15-11-5-3-7-13(9-11)16-12-6-2-4-10(14)8-12/h2-9,15H,1H3.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-N-methylaniline?
3-(3-chlorophenyl)sulfanyl-N-methylaniline has a molecular weight of 249.77 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-N-methylaniline is sourced from PubChem (CID 117033156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).