4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile

C15H13ClN2OS — CID 79149793

IUPAC4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2OS/c16-14-9-13(5-6-15(14)18)20-8-7-19-12-3-1-11(10-17)2-4-12/h1-6,9H,7-8,18H2
InChIKeyDOVWINBVQDECLR-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.96
Rot. Bonds5

About 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile

4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile (PubChem CID 79149793) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile
PubChem CID79149793
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2OS/c16-14-9-13(5-6-15(14)18)20-8-7-19-12-3-1-11(10-17)2-4-12/h1-6,9H,7-8,18H2
InChIKeyDOVWINBVQDECLR-UHFFFAOYSA-N
XLogP3.96
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile 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-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
2-chloro-4-propylsulfanylaniline
CID 79150326
4-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzonitrile
CID 43303608
2-chloro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 79149182
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile (CID 79149793) is 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile is N#Cc1ccc(OCCSc2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile?
The InChIKey is DOVWINBVQDECLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-14-9-13(5-6-15(14)18)20-8-7-19-12-3-1-11(10-17)2-4-12/h1-6,9H,7-8,18H2.
What are the key properties of 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile?
4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile has a molecular weight of 304.80 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 79149793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).