3,5-dichloro-4-(4-methylphenyl)sulfanylaniline

C13H11Cl2NS — CID 70590828

IUPAC3,5-dichloro-4-(4-methylphenyl)sulfanylaniline
SMILESCc1ccc(Sc2c(Cl)cc(N)cc2Cl)cc1
InChIInChI=1S/C13H11Cl2NS/c1-8-2-4-10(5-3-8)17-13-11(14)6-9(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyADVSBXBFEOCNFL-UHFFFAOYSA-N
MW284.21 g/mol
LogP5.04
Rot. Bonds2

About 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline

3,5-dichloro-4-(4-methylphenyl)sulfanylaniline (PubChem CID 70590828) has the molecular formula C13H11Cl2NS and a molecular weight of 284.21 g/mol. Its IUPAC name is 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(4-methylphenyl)sulfanylaniline
PubChem CID70590828
Molecular FormulaC13H11Cl2NS
Molecular Weight284.21 g/mol
Exact Mass283.00
IUPAC Name3,5-dichloro-4-(4-methylphenyl)sulfanylaniline
SMILESCc1ccc(Sc2c(Cl)cc(N)cc2Cl)cc1
InChIInChI=1S/C13H11Cl2NS/c1-8-2-4-10(5-3-8)17-13-11(14)6-9(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyADVSBXBFEOCNFL-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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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline?
The IUPAC name of 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline (CID 70590828) is 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline.
What is the SMILES notation for 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline?
The canonical SMILES for 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline is Cc1ccc(Sc2c(Cl)cc(N)cc2Cl)cc1.
What is the InChIKey of 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline?
The InChIKey is ADVSBXBFEOCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NS/c1-8-2-4-10(5-3-8)17-13-11(14)6-9(16)7-12(13)15/h2-7H,16H2,1H3.
What are the key properties of 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline?
3,5-dichloro-4-(4-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 3,5-dichloro-4-(4-methylphenyl)sulfanylaniline is sourced from PubChem (CID 70590828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).