4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline

C14H13Cl2NS — CID 61263164

IUPAC4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline
SMILESCC(Sc1cc(Cl)ccc1Cl)c1ccc(N)cc1
InChIInChI=1S/C14H13Cl2NS/c1-9(10-2-5-12(17)6-3-10)18-14-8-11(15)4-7-13(14)16/h2-9H,17H2,1H3
InChIKeyOBKKPQXRYHPHFZ-UHFFFAOYSA-N
MW298.24 g/mol
LogP5.43
Rot. Bonds3

About 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline

4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline (PubChem CID 61263164) has the molecular formula C14H13Cl2NS and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline
PubChem CID61263164
Molecular FormulaC14H13Cl2NS
Molecular Weight298.24 g/mol
Exact Mass297.01
IUPAC Name4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline
SMILESCC(Sc1cc(Cl)ccc1Cl)c1ccc(N)cc1
InChIInChI=1S/C14H13Cl2NS/c1-9(10-2-5-12(17)6-3-10)18-14-8-11(15)4-7-13(14)16/h2-9H,17H2,1H3
InChIKeyOBKKPQXRYHPHFZ-UHFFFAOYSA-N
XLogP5.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.24
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-(2-chlorophenyl)sulfanylethyl]aniline
CID 61263538
4-chloro-2-(1-phenylethylsulfanyl)aniline
CID 79528407
1-(4-bromophenyl)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 63537905
2-(2,5-dichlorophenyl)sulfanyl-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 64621434
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-[1-(2,4-difluorophenyl)sulfanylethyl]aniline
CID 61262417
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 61261294
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
1-(2-chlorophenyl)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 63537236
2-(2,5-dichlorophenyl)sulfanylpentan-3-one
CID 60975325

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline?
The IUPAC name of 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline (CID 61263164) is 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline.
What is the SMILES notation for 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline?
The canonical SMILES for 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline is CC(Sc1cc(Cl)ccc1Cl)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline?
The InChIKey is OBKKPQXRYHPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NS/c1-9(10-2-5-12(17)6-3-10)18-14-8-11(15)4-7-13(14)16/h2-9H,17H2,1H3.
What are the key properties of 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline?
4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline has a molecular weight of 298.24 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline is sourced from PubChem (CID 61263164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).