4-chloro-2-(2-methylpentylsulfanyl)aniline

C12H18ClNS — CID 79528994

IUPAC4-chloro-2-(2-methylpentylsulfanyl)aniline
SMILESCCCC(C)CSc1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNS/c1-3-4-9(2)8-15-12-7-10(13)5-6-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyTUWZAWYFUNRMAG-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.45
Rot. Bonds5

About 4-chloro-2-(2-methylpentylsulfanyl)aniline

4-chloro-2-(2-methylpentylsulfanyl)aniline (PubChem CID 79528994) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpentylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-methylpentylsulfanyl)aniline
PubChem CID79528994
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-chloro-2-(2-methylpentylsulfanyl)aniline
SMILESCCCC(C)CSc1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNS/c1-3-4-9(2)8-15-12-7-10(13)5-6-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyTUWZAWYFUNRMAG-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(2-methylpentylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpentylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(2-methylpentylsulfanyl)aniline (CID 79528994) is 4-chloro-2-(2-methylpentylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(2-methylpentylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(2-methylpentylsulfanyl)aniline is CCCC(C)CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(2-methylpentylsulfanyl)aniline?
The InChIKey is TUWZAWYFUNRMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-4-9(2)8-15-12-7-10(13)5-6-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 4-chloro-2-(2-methylpentylsulfanyl)aniline?
4-chloro-2-(2-methylpentylsulfanyl)aniline has a molecular weight of 243.80 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpentylsulfanyl)aniline is sourced from PubChem (CID 79528994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).