(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile

C9H10N2S — CID 130631108

IUPAC(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cccc(S)c1
InChIInChI=1S/C9H10N2S/c10-5-4-9(11)7-2-1-3-8(12)6-7/h1-3,6,9,12H,4,11H2/t9-/m1/s1
InChIKeyVSYGUOMRQBDQRN-SECBINFHSA-N
MW178.26 g/mol
LogP1.89
Rot. Bonds2

About (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile

(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile (PubChem CID 130631108) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
PubChem CID130631108
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cccc(S)c1
InChIInChI=1S/C9H10N2S/c10-5-4-9(11)7-2-1-3-8(12)6-7/h1-3,6,9,12H,4,11H2/t9-/m1/s1
InChIKeyVSYGUOMRQBDQRN-SECBINFHSA-N
XLogP1.89
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile 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-amino-3-(3-sulfanylphenyl)propanenitrile
CID 55295532
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
CID 55269014
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
CID 55272972
(3R)-3-amino-3-(3-phenoxyphenyl)propanenitrile
CID 171260327
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
3-(1-amino-2-cyclopropylethyl)benzenethiol
CID 55297793
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
CID 171260170
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(3S)-3-amino-3-pyridin-3-ylpropanenitrile;hydrochloride
CID 171259888

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile (CID 130631108) is (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile is N#CC[C@@H](N)c1cccc(S)c1.
What is the InChIKey of (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile?
The InChIKey is VSYGUOMRQBDQRN-SECBINFHSA-N. The full InChI is InChI=1S/C9H10N2S/c10-5-4-9(11)7-2-1-3-8(12)6-7/h1-3,6,9,12H,4,11H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile?
(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile has a molecular weight of 178.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile is sourced from PubChem (CID 130631108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).