(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid

C8H5NO2S — CID 68504619

IUPAC(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
SMILESN#C/C(=C\C(=O)O)c1ccsc1
InChIInChI=1S/C8H5NO2S/c9-4-7(3-8(10)11)6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+
InChIKeyYQYNUVFYHKLVRC-XVNBXDOJSA-N
MW179.20 g/mol
LogP1.74
Rot. Bonds2

About (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid

(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid (PubChem CID 68504619) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
PubChem CID68504619
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
SMILESN#C/C(=C\C(=O)O)c1ccsc1
InChIInChI=1S/C8H5NO2S/c9-4-7(3-8(10)11)6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+
InChIKeyYQYNUVFYHKLVRC-XVNBXDOJSA-N
XLogP1.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid (CID 68504619) is (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid is N#C/C(=C\C(=O)O)c1ccsc1.
What is the InChIKey of (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid?
The InChIKey is YQYNUVFYHKLVRC-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H5NO2S/c9-4-7(3-8(10)11)6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+.
What are the key properties of (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid?
(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid has a molecular weight of 179.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 68504619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).