3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline

C13H11Cl2NS — CID 10221452

IUPAC3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
SMILESCc1cc(Cl)ccc1Sc1ccc(N)cc1Cl
InChIInChI=1S/C13H11Cl2NS/c1-8-6-9(14)2-4-12(8)17-13-5-3-10(16)7-11(13)15/h2-7H,16H2,1H3
InChIKeyGRUPMOCAGHYEDE-UHFFFAOYSA-N
MW284.21 g/mol
LogP5.04
Rot. Bonds2

About 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline

3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline (PubChem CID 10221452) has the molecular formula C13H11Cl2NS and a molecular weight of 284.21 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
PubChem CID10221452
Molecular FormulaC13H11Cl2NS
Molecular Weight284.21 g/mol
Exact Mass283.00
IUPAC Name3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
SMILESCc1cc(Cl)ccc1Sc1ccc(N)cc1Cl
InChIInChI=1S/C13H11Cl2NS/c1-8-6-9(14)2-4-12(8)17-13-5-3-10(16)7-11(13)15/h2-7H,16H2,1H3
InChIKeyGRUPMOCAGHYEDE-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.21
LogP ≤ 55.04
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

4-chloro-1-(4-chlorophenyl)sulfanyl-2-methylbenzene
CID 14223180
2-[4-(2,5-dichlorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 63818247
3-(2-chlorophenyl)sulfanyl-4-methylaniline
CID 62590920
2,3-dichloro-4-(2,4-dichlorophenyl)sulfanylaniline
CID 54505726
(4-amino-2-chlorophenyl) thiohypofluorite
CID 144675924
4-(4-amino-2-chlorophenyl)sulfanylphenol
CID 91879703
4-(4-bromophenyl)sulfanyl-3-chloroaniline
CID 43345337
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
4-chloro-2-(2-methylphenyl)sulfanylaniline
CID 115469527
4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
CID 55238761
1-(4-amino-2-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60884003
5-(2,4-dichlorophenyl)sulfanyl-4-methyl-1,3-thiazol-2-amine
CID 121215661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline?
The IUPAC name of 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline (CID 10221452) is 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline.
What is the SMILES notation for 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline?
The canonical SMILES for 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline is Cc1cc(Cl)ccc1Sc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline?
The InChIKey is GRUPMOCAGHYEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NS/c1-8-6-9(14)2-4-12(8)17-13-5-3-10(16)7-11(13)15/h2-7H,16H2,1H3.
What are the key properties of 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline?
3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline has a molecular weight of 284.21 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline is sourced from PubChem (CID 10221452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).