2-(1-cyanoethylsulfanyl)but-2-enoic acid

C7H9NO2S — CID 173278498

IUPAC2-(1-cyanoethylsulfanyl)but-2-enoic acid
SMILESCC=C(SC(C)C#N)C(=O)O
InChIInChI=1S/C7H9NO2S/c1-3-6(7(9)10)11-5(2)4-8/h3,5H,1-2H3,(H,9,10)
InChIKeyVEBQMPCTEHEUDJ-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.62
Rot. Bonds3

About 2-(1-cyanoethylsulfanyl)but-2-enoic acid

2-(1-cyanoethylsulfanyl)but-2-enoic acid (PubChem CID 173278498) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(1-cyanoethylsulfanyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(1-cyanoethylsulfanyl)but-2-enoic acid
PubChem CID173278498
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-(1-cyanoethylsulfanyl)but-2-enoic acid
SMILESCC=C(SC(C)C#N)C(=O)O
InChIInChI=1S/C7H9NO2S/c1-3-6(7(9)10)11-5(2)4-8/h3,5H,1-2H3,(H,9,10)
InChIKeyVEBQMPCTEHEUDJ-UHFFFAOYSA-N
XLogP1.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyanoethylsulfanyl)butanoic acid
CID 66137163
1-cyanoethyl benzenecarbodithioate
CID 59751186
2-(carboxymethylsulfanyl)but-2-enoic acid
CID 156768284
2-ethylsulfanylcarbothioylsulfanylpropanenitrile
CID 148759918
2-propylsulfanylbut-2-enoic acid
CID 154156155
(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
CID 158921727
acetaldehyde;cyanic acid;2-methylpropane
CID 142596077
3-(1-cyanoethylsulfanyl)-N-methylpropanamide
CID 131227678
cyanamide;2-methylpropanoic acid
CID 172748410
butane;2-cyanopropanoic acid
CID 87498788
2-[(E)-prop-1-enyl]propanedioic acid;hydrate
CID 172795597
(E)-but-2-enenitrile;carbonic acid
CID 87649142

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethylsulfanyl)but-2-enoic acid?
The IUPAC name of 2-(1-cyanoethylsulfanyl)but-2-enoic acid (CID 173278498) is 2-(1-cyanoethylsulfanyl)but-2-enoic acid.
What is the SMILES notation for 2-(1-cyanoethylsulfanyl)but-2-enoic acid?
The canonical SMILES for 2-(1-cyanoethylsulfanyl)but-2-enoic acid is CC=C(SC(C)C#N)C(=O)O.
What is the InChIKey of 2-(1-cyanoethylsulfanyl)but-2-enoic acid?
The InChIKey is VEBQMPCTEHEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-6(7(9)10)11-5(2)4-8/h3,5H,1-2H3,(H,9,10).
What are the key properties of 2-(1-cyanoethylsulfanyl)but-2-enoic acid?
2-(1-cyanoethylsulfanyl)but-2-enoic acid has a molecular weight of 171.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethylsulfanyl)but-2-enoic acid is sourced from PubChem (CID 173278498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).