(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid

C8H12O4S — CID 165441587

IUPAC(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CCS(=O)(=O)C1
InChIInChI=1S/C8H12O4S/c1-2-7(8(9)10)6-3-4-13(11,12)5-6/h2-5H2,1H3,(H,9,10)/b7-6-
InChIKeyYBRPWFFDDGRFMU-SREVYHEPSA-N
MW204.25 g/mol
LogP0.60
Rot. Bonds2

About (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid

(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid (PubChem CID 165441587) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid.

Molecular Properties

Compound Name(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
PubChem CID165441587
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CCS(=O)(=O)C1
InChIInChI=1S/C8H12O4S/c1-2-7(8(9)10)6-3-4-13(11,12)5-6/h2-5H2,1H3,(H,9,10)/b7-6-
InChIKeyYBRPWFFDDGRFMU-SREVYHEPSA-N
XLogP0.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.60
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

dimethyl (2R,5R)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate
CID 134887830
dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate
CID 134898147
(2Z)-2-fluoro-2-(2-methyl-1,1-dioxothiolan-3-ylidene)acetic acid
CID 133630100
(E)-2-ethyl-3-propan-2-ylsulfanylbut-2-enedioic acid
CID 16065123
3-(1,1-Dioxothiolan-2-yl)-2-methylprop-2-enoic acid
CID 54493086
5-Methyl-2,3-dihydrothiophene-4-carboxylic acid
CID 55299782
1,1-Dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid
CID 67149101
3-(1,1-Dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid
CID 71254811
(E)-3-ethylsulfinyl-2-methylpent-2-enoic acid
CID 87484374
(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid
CID 87484612
(E)-2-(2-methylsulfonylethyl)but-2-enedioic acid
CID 89999442
3-(1,1-Dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid
CID 90094690

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid?
The IUPAC name of (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid (CID 165441587) is (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid.
What is the SMILES notation for (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid?
The canonical SMILES for (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid is CC/C(C(=O)O)=C1\CCS(=O)(=O)C1.
What is the InChIKey of (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid?
The InChIKey is YBRPWFFDDGRFMU-SREVYHEPSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-7(8(9)10)6-3-4-13(11,12)5-6/h2-5H2,1H3,(H,9,10)/b7-6-.
What are the key properties of (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid?
(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid has a molecular weight of 204.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid is sourced from PubChem (CID 165441587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).