(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride

C8H4ClNOS — CID 15335281

IUPAC(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
SMILESN#C/C(=C\c1cccs1)C(=O)Cl
InChIInChI=1S/C8H4ClNOS/c9-8(11)6(5-10)4-7-2-1-3-12-7/h1-4H/b6-4+
InChIKeyNAABYYFGXZVQFO-GQCTYLIASA-N
MW197.65 g/mol
LogP2.42
Rot. Bonds2

About (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride

(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride (PubChem CID 15335281) has the molecular formula C8H4ClNOS and a molecular weight of 197.65 g/mol. Its IUPAC name is (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
PubChem CID15335281
Molecular FormulaC8H4ClNOS
Molecular Weight197.65 g/mol
Exact Mass196.97
IUPAC Name(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
SMILESN#C/C(=C\c1cccs1)C(=O)Cl
InChIInChI=1S/C8H4ClNOS/c9-8(11)6(5-10)4-7-2-1-3-12-7/h1-4H/b6-4+
InChIKeyNAABYYFGXZVQFO-GQCTYLIASA-N
XLogP2.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.65
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride 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

methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 10739641
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
CID 135428328
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 17373373
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
(E)-2-cyano-N-(2-iodophenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171871
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
CID 88503797
(E)-2-cyano-N-[(E)-methoxyiminomethyl]-3-thiophen-2-ylprop-2-enamide
CID 135541639

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride?
The IUPAC name of (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride (CID 15335281) is (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride.
What is the SMILES notation for (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride?
The canonical SMILES for (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride is N#C/C(=C\c1cccs1)C(=O)Cl.
What is the InChIKey of (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride?
The InChIKey is NAABYYFGXZVQFO-GQCTYLIASA-N. The full InChI is InChI=1S/C8H4ClNOS/c9-8(11)6(5-10)4-7-2-1-3-12-7/h1-4H/b6-4+.
What are the key properties of (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride?
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride has a molecular weight of 197.65 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride is sourced from PubChem (CID 15335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).