(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid

C₁₂H₁₁NO₂S — CID 118812471

About (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid

(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid (PubChem CID 118812471) has the molecular formula C₁₂H₁₁NO₂S and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
• PubChem CID: 118812471
• Molecular Formula: C₁₂H₁₁NO₂S
• Molecular Weight: 233.29 g/mol
• Exact Mass: 233.05
• IUPAC Name: (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
• SMILES: N#CCCc1ccc(/C=C/C(=O)O)c(S)c1
• InChI: InChI=1S/C12H11NO2S/c13-7-1-2-9-3-4-10(11(16)8-9)5-6-12(14)15/h3-6,8,16H,1-2H2,(H,14,15)/b6-5+
• InChIKey: BVUGEUKEUAVVGS-AATRIKPKSA-N
• XLogP: 2.53
• TPSA: 61.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.29
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid (CID 118812471) is (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid is N#CCCc1ccc(/C=C/C(=O)O)c(S)c1.

What is the InChIKey of (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid?

The InChIKey is BVUGEUKEUAVVGS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-7-1-2-9-3-4-10(11(16)8-9)5-6-12(14)15/h3-6,8,16H,1-2H2,(H,14,15)/b6-5+.

What are the key properties of (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid?

(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid is sourced from PubChem (CID 118812471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118812471 — identifiers, structure, computed properties (public domain)

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