3-(2-chlorophenyl)sulfanyl-4-methylaniline

C13H12ClNS — CID 62590920

IUPAC3-(2-chlorophenyl)sulfanyl-4-methylaniline
SMILESCc1ccc(N)cc1Sc1ccccc1Cl
InChIInChI=1S/C13H12ClNS/c1-9-6-7-10(15)8-13(9)16-12-5-3-2-4-11(12)14/h2-8H,15H2,1H3
InChIKeyRKNUDUHCTLKVBE-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.38
Rot. Bonds2

About 3-(2-chlorophenyl)sulfanyl-4-methylaniline

3-(2-chlorophenyl)sulfanyl-4-methylaniline (PubChem CID 62590920) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-4-methylaniline.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-4-methylaniline
PubChem CID62590920
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name3-(2-chlorophenyl)sulfanyl-4-methylaniline
SMILESCc1ccc(N)cc1Sc1ccccc1Cl
InChIInChI=1S/C13H12ClNS/c1-9-6-7-10(15)8-13(9)16-12-5-3-2-4-11(12)14/h2-8H,15H2,1H3
InChIKeyRKNUDUHCTLKVBE-UHFFFAOYSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(2-methylphenyl)sulfanylaniline
CID 104835582
5-amino-2-(2-chlorophenyl)sulfanylbenzamide
CID 61314066
1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene
CID 12026855
3-(difluoromethyl)-4-(2-methylphenyl)sulfanylaniline
CID 63735518
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
CID 10221452
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde
CID 63803719
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
CID 55106047
3,4-dichloroaniline;1,2-xylene
CID 174872012
4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
CID 113334525
4-chloro-2-(2-methylphenyl)sulfanylaniline
CID 115469527
2-(2-chlorophenyl)sulfanylphenol
CID 20513469

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-4-methylaniline?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-4-methylaniline (CID 62590920) is 3-(2-chlorophenyl)sulfanyl-4-methylaniline.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-4-methylaniline?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-4-methylaniline is Cc1ccc(N)cc1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-4-methylaniline?
The InChIKey is RKNUDUHCTLKVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-9-6-7-10(15)8-13(9)16-12-5-3-2-4-11(12)14/h2-8H,15H2,1H3.
What are the key properties of 3-(2-chlorophenyl)sulfanyl-4-methylaniline?
3-(2-chlorophenyl)sulfanyl-4-methylaniline has a molecular weight of 249.77 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-4-methylaniline is sourced from PubChem (CID 62590920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).