3-(3-aminobutylsulfanylmethyl)benzonitrile

C12H16N2S — CID 66233503

IUPAC3-(3-aminobutylsulfanylmethyl)benzonitrile
SMILESCC(N)CCSCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2S/c1-10(14)5-6-15-9-12-4-2-3-11(7-12)8-13/h2-4,7,10H,5-6,9,14H2,1H3
InChIKeyYLXLJYOMCVSIDB-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.53
Rot. Bonds5

About 3-(3-aminobutylsulfanylmethyl)benzonitrile

3-(3-aminobutylsulfanylmethyl)benzonitrile (PubChem CID 66233503) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(3-aminobutylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-aminobutylsulfanylmethyl)benzonitrile
PubChem CID66233503
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(3-aminobutylsulfanylmethyl)benzonitrile
SMILESCC(N)CCSCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2S/c1-10(14)5-6-15-9-12-4-2-3-11(7-12)8-13/h2-4,7,10H,5-6,9,14H2,1H3
InChIKeyYLXLJYOMCVSIDB-UHFFFAOYSA-N
XLogP2.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-aminobutylsulfanylmethyl)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

3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[2-(3-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182919
3-(2-methylbutyl)benzonitrile
CID 56618618
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8929088
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(3-aminobutylsulfanylmethyl)benzonitrile (CID 66233503) is 3-(3-aminobutylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(3-aminobutylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(3-aminobutylsulfanylmethyl)benzonitrile is CC(N)CCSCc1cccc(C#N)c1.
What is the InChIKey of 3-(3-aminobutylsulfanylmethyl)benzonitrile?
The InChIKey is YLXLJYOMCVSIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-10(14)5-6-15-9-12-4-2-3-11(7-12)8-13/h2-4,7,10H,5-6,9,14H2,1H3.
What are the key properties of 3-(3-aminobutylsulfanylmethyl)benzonitrile?
3-(3-aminobutylsulfanylmethyl)benzonitrile has a molecular weight of 220.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 66233503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).