2-cyano-3-methylsulfanylbut-2-enoic acid

C6H7NO2S — CID 154271821

IUPAC2-cyano-3-methylsulfanylbut-2-enoic acid
SMILESCSC(C)=C(C#N)C(=O)O
InChIInChI=1S/C6H7NO2S/c1-4(10-2)5(3-7)6(8)9/h1-2H3,(H,8,9)
InChIKeyFFCNAJFKXICOPX-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.23
Rot. Bonds2

About 2-cyano-3-methylsulfanylbut-2-enoic acid

2-cyano-3-methylsulfanylbut-2-enoic acid (PubChem CID 154271821) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-cyano-3-methylsulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-methylsulfanylbut-2-enoic acid
PubChem CID154271821
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2-cyano-3-methylsulfanylbut-2-enoic acid
SMILESCSC(C)=C(C#N)C(=O)O
InChIInChI=1S/C6H7NO2S/c1-4(10-2)5(3-7)6(8)9/h1-2H3,(H,8,9)
InChIKeyFFCNAJFKXICOPX-UHFFFAOYSA-N
XLogP1.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dicyanobut-2-enoic acid
CID 172783175
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066
(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid
CID 175772401
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
CID 174676083
acetic acid;carbonocyanidic acid
CID 87059640
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183
acetic acid;pentakis(acetonitrile)
CID 173433569

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methylsulfanylbut-2-enoic acid?
The IUPAC name of 2-cyano-3-methylsulfanylbut-2-enoic acid (CID 154271821) is 2-cyano-3-methylsulfanylbut-2-enoic acid.
What is the SMILES notation for 2-cyano-3-methylsulfanylbut-2-enoic acid?
The canonical SMILES for 2-cyano-3-methylsulfanylbut-2-enoic acid is CSC(C)=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-methylsulfanylbut-2-enoic acid?
The InChIKey is FFCNAJFKXICOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-4(10-2)5(3-7)6(8)9/h1-2H3,(H,8,9).
What are the key properties of 2-cyano-3-methylsulfanylbut-2-enoic acid?
2-cyano-3-methylsulfanylbut-2-enoic acid has a molecular weight of 157.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methylsulfanylbut-2-enoic acid is sourced from PubChem (CID 154271821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).