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

C6H10O2S — CID 174683395

IUPAC2-(1-sulfanylethyl)but-2-enoic acid
SMILESCC=C(C(=O)O)C(C)S
InChIInChI=1S/C6H10O2S/c1-3-5(4(2)9)6(7)8/h3-4,9H,1-2H3,(H,7,8)
InChIKeyZMOUDMNMLYBLFY-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.34
Rot. Bonds2

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

2-(1-sulfanylethyl)but-2-enoic acid (PubChem CID 174683395) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2-(1-sulfanylethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(1-sulfanylethyl)but-2-enoic acid
PubChem CID174683395
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2-(1-sulfanylethyl)but-2-enoic acid
SMILESCC=C(C(=O)O)C(C)S
InChIInChI=1S/C6H10O2S/c1-3-5(4(2)9)6(7)8/h3-4,9H,1-2H3,(H,7,8)
InChIKeyZMOUDMNMLYBLFY-UHFFFAOYSA-N
XLogP1.34
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2-(1-hydroxyethyl)but-2-enoic acid
CID 14739280
2-ethylidene-3-methylpentanoic acid
CID 53446763
prop-2-enoic acid;2-sulfanylpropanoic acid
CID 162131656
(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
CID 175456584
2-ethylidene-3-sulfobutanedioic acid
CID 173449055
(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid
CID 139383119
(2R)-2-sulfanylpropanoate
CID 7057984
2-(dimethylaminomethylidene)-3-methylbutanoic acid
CID 54256817
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
methane;2-sulfanylpropanoate
CID 158507448
antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047

Frequently Asked Questions

What is the IUPAC name of 2-(1-sulfanylethyl)but-2-enoic acid?
The IUPAC name of 2-(1-sulfanylethyl)but-2-enoic acid (CID 174683395) is 2-(1-sulfanylethyl)but-2-enoic acid.
What is the SMILES notation for 2-(1-sulfanylethyl)but-2-enoic acid?
The canonical SMILES for 2-(1-sulfanylethyl)but-2-enoic acid is CC=C(C(=O)O)C(C)S.
What is the InChIKey of 2-(1-sulfanylethyl)but-2-enoic acid?
The InChIKey is ZMOUDMNMLYBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-5(4(2)9)6(7)8/h3-4,9H,1-2H3,(H,7,8).
What are the key properties of 2-(1-sulfanylethyl)but-2-enoic acid?
2-(1-sulfanylethyl)but-2-enoic acid has a molecular weight of 146.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfanylethyl)but-2-enoic acid is sourced from PubChem (CID 174683395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).