4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile

C12H16N2S — CID 64662549

IUPAC4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
SMILESCC(N)c1cccc(SCCCC#N)c1
InChIInChI=1S/C12H16N2S/c1-10(14)11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9-10H,2-3,8,14H2,1H3
InChIKeyVOBQLEXOJWCNEB-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.10
Rot. Bonds5

About 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile

4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile (PubChem CID 64662549) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
PubChem CID64662549
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
SMILESCC(N)c1cccc(SCCCC#N)c1
InChIInChI=1S/C12H16N2S/c1-10(14)11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9-10H,2-3,8,14H2,1H3
InChIKeyVOBQLEXOJWCNEB-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile 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

1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
CID 64663316
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148
2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64663113
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
CID 64662146
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
1-[3-(3-phenylprop-2-enylsulfanyl)phenyl]ethanamine
CID 77055249

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile (CID 64662549) is 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile is CC(N)c1cccc(SCCCC#N)c1.
What is the InChIKey of 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
The InChIKey is VOBQLEXOJWCNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-10(14)11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9-10H,2-3,8,14H2,1H3.
What are the key properties of 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile has a molecular weight of 220.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile is sourced from PubChem (CID 64662549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).