(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid

C8H12O4S — CID 117267328

IUPAC(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid
SMILESO=C(O)C/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12O4S/c9-8(10)3-1-2-7-4-5-13(11,12)6-7/h1-2,7H,3-6H2,(H,9,10)/b2-1-
InChIKeyDEMIQSPGSXLUGQ-UPHRSURJSA-N
MW204.25 g/mol
LogP0.45
Rot. Bonds3

About (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid

(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid (PubChem CID 117267328) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid
PubChem CID117267328
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid
SMILESO=C(O)C/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12O4S/c9-8(10)3-1-2-7-4-5-13(11,12)6-7/h1-2,7H,3-6H2,(H,9,10)/b2-1-
InChIKeyDEMIQSPGSXLUGQ-UPHRSURJSA-N
XLogP0.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexa-2,4-dien-1-ylmethylsulfonyl)acetic acid
CID 68062688
1,1-Dioxo-2,5-dihydrothiophene-2-carboxylic acid
CID 131307063
3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carboxylic acid
CID 115337928
methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate
CID 117267329
(Z)-4-(thiolan-3-yl)but-3-enoic acid
CID 117267330
(Z)-4-(1,1-dioxothian-4-yl)but-3-enoic acid
CID 117267376
(Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoic acid
CID 117267431
methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate
CID 117267432
(Z)-5-(thiolan-3-yl)pent-3-enoic acid
CID 117267433
(Z)-5-(1,1-dioxothian-4-yl)pent-3-enoic acid
CID 117267485
(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid
CID 117267534
(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid
CID 117267691

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid?
The IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid (CID 117267328) is (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid?
The canonical SMILES for (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid is O=C(O)C/C=C\C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid?
The InChIKey is DEMIQSPGSXLUGQ-UPHRSURJSA-N. The full InChI is InChI=1S/C8H12O4S/c9-8(10)3-1-2-7-4-5-13(11,12)6-7/h1-2,7H,3-6H2,(H,9,10)/b2-1-.
What are the key properties of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid?
(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid has a molecular weight of 204.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid is sourced from PubChem (CID 117267328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).