4-[(4-chlorophenyl)methylsulfanyl]aniline

C13H12ClNS — CID 4124754

IUPAC4-[(4-chlorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H12ClNS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2
InChIKeyQXVCMXMHZFXHSG-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.21
Rot. Bonds3

About 4-[(4-chlorophenyl)methylsulfanyl]aniline

4-[(4-chlorophenyl)methylsulfanyl]aniline (PubChem CID 4124754) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]aniline
PubChem CID4124754
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H12ClNS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2
InChIKeyQXVCMXMHZFXHSG-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 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 ≤ 54.21
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 4-[(4-chlorophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]aniline (CID 4124754) is 4-[(4-chlorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]aniline?
The InChIKey is QXVCMXMHZFXHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]aniline?
4-[(4-chlorophenyl)methylsulfanyl]aniline has a molecular weight of 249.77 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 4124754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).