(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide

C12H12N2OS — CID 102425649

IUPAC(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
SMILESC=C(C#N)[C@H](c1ccccc1)[C@@H](S)C(N)=O
InChIInChI=1S/C12H12N2OS/c1-8(7-13)10(11(16)12(14)15)9-5-3-2-4-6-9/h2-6,10-11,16H,1H2,(H2,14,15)/t10-,11-/m1/s1
InChIKeyVHLUKYMGCVODGJ-GHMZBOCLSA-N
MW232.31 g/mol
LogP1.63
Rot. Bonds4

About (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide

(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide (PubChem CID 102425649) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide.

Molecular Properties

Compound Name(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
PubChem CID102425649
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
SMILESC=C(C#N)[C@H](c1ccccc1)[C@@H](S)C(N)=O
InChIInChI=1S/C12H12N2OS/c1-8(7-13)10(11(16)12(14)15)9-5-3-2-4-6-9/h2-6,10-11,16H,1H2,(H2,14,15)/t10-,11-/m1/s1
InChIKeyVHLUKYMGCVODGJ-GHMZBOCLSA-N
XLogP1.63
TPSA66.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide 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

(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425655
4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile
CID 139256356
(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid
CID 135016360
2-phenyl-2-sulfanylacetamide
CID 19419425
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
2-phenylpropyl 2-cyanoprop-2-enoate
CID 139645044
2-cyano-4-phenylpent-2-enamide
CID 3282081
2-cyano-3-phenylbutanedioic acid
CID 24998756
CID 172809734
CID 172809734
2-phenyl-3-sulfanylbutanoic acid
CID 22460484

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
The IUPAC name of (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide (CID 102425649) is (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide.
What is the SMILES notation for (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
The canonical SMILES for (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide is C=C(C#N)[C@H](c1ccccc1)[C@@H](S)C(N)=O.
What is the InChIKey of (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
The InChIKey is VHLUKYMGCVODGJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8(7-13)10(11(16)12(14)15)9-5-3-2-4-6-9/h2-6,10-11,16H,1H2,(H2,14,15)/t10-,11-/m1/s1.
What are the key properties of (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide has a molecular weight of 232.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide is sourced from PubChem (CID 102425649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).