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

C12H11NO2S — CID 118812471

IUPAC(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
SMILESN#CCCc1ccc(/C=C/C(=O)O)c(S)c1
InChIInChI=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+
InChIKeyBVUGEUKEUAVVGS-AATRIKPKSA-N
MW233.29 g/mol
LogP2.53
Rot. Bonds4

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 CID118812471
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
SMILESN#CCCc1ccc(/C=C/C(=O)O)c(S)c1
InChIInChI=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+
InChIKeyBVUGEUKEUAVVGS-AATRIKPKSA-N
XLogP2.53
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650070
3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid
CID 118648523
4-(2-cyanoethyl)benzoic acid
CID 19879196
(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134621485
3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 76936639
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid
CID 57310349
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
CID 134628608
3-(2-cyanoethyl)-5-sulfanylbenzoic acid
CID 130839228
3-(3-formyl-4-iodophenyl)propanenitrile
CID 130971826

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).