5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile

C11H13ClN2S — CID 43304467

IUPAC5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile
SMILESN#CCCCCSc1c(N)cccc1Cl
InChIInChI=1S/C11H13ClN2S/c12-9-5-4-6-10(14)11(9)15-8-3-1-2-7-13/h4-6H,1-3,8,14H2
InChIKeyXGODBPZOFJLABV-UHFFFAOYSA-N
MW240.76 g/mol
LogP3.71
Rot. Bonds5

About 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile

5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile (PubChem CID 43304467) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile
PubChem CID43304467
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile
SMILESN#CCCCCSc1c(N)cccc1Cl
InChIInChI=1S/C11H13ClN2S/c12-9-5-4-6-10(14)11(9)15-8-3-1-2-7-13/h4-6H,1-3,8,14H2
InChIKeyXGODBPZOFJLABV-UHFFFAOYSA-N
XLogP3.71
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile 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

3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
CID 103371129
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
CID 43304710
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline
CID 81094394
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
CID 79681822
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile
CID 141027577

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile?
The IUPAC name of 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile (CID 43304467) is 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile?
The canonical SMILES for 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile is N#CCCCCSc1c(N)cccc1Cl.
What is the InChIKey of 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile?
The InChIKey is XGODBPZOFJLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c12-9-5-4-6-10(14)11(9)15-8-3-1-2-7-13/h4-6H,1-3,8,14H2.
What are the key properties of 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile?
5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile has a molecular weight of 240.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile is sourced from PubChem (CID 43304467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).