3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid

C9H14O4S — CID 115337928

IUPAC3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESC/C=C/CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c1-2-3-4-9(8(10)11)5-6-14(12,13)7-9/h2-3H,4-7H2,1H3,(H,10,11)/b3-2+
InChIKeyCJNFCTZZKNFRFB-NSCUHMNNSA-N
MW218.27 g/mol
LogP0.84
Rot. Bonds3

About 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 115337928) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID115337928
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESC/C=C/CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c1-2-3-4-9(8(10)11)5-6-14(12,13)7-9/h2-3H,4-7H2,1H3,(H,10,11)/b3-2+
InChIKeyCJNFCTZZKNFRFB-NSCUHMNNSA-N
XLogP0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid (CID 115337928) is 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid is C/C=C/CC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is CJNFCTZZKNFRFB-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O4S/c1-2-3-4-9(8(10)11)5-6-14(12,13)7-9/h2-3H,4-7H2,1H3,(H,10,11)/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 115337928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).