1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid

C10H16O4S — CID 115337871

IUPAC1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid
SMILESC=CCCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-2-3-4-5-10(9(11)12)6-7-15(13,14)8-10/h2H,1,3-8H2,(H,11,12)
InChIKeyWEEVYMZLMAFYRO-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.23
Rot. Bonds5

About 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid

1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid (PubChem CID 115337871) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid
PubChem CID115337871
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid
SMILESC=CCCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-2-3-4-5-10(9(11)12)6-7-15(13,14)8-10/h2H,1,3-8H2,(H,11,12)
InChIKeyWEEVYMZLMAFYRO-UHFFFAOYSA-N
XLogP1.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
CID 146658372
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-ethyl-1,1-dioxothiane-3-carboxylic acid
CID 84779128
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
CID 107006740
3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 113289960
2-pent-4-enylpyrrolidine-2-carboxylic acid
CID 115563174
1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
CID 107007842

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid (CID 115337871) is 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid is C=CCCCC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid?
The InChIKey is WEEVYMZLMAFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-3-4-5-10(9(11)12)6-7-15(13,14)8-10/h2H,1,3-8H2,(H,11,12).
What are the key properties of 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid?
1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid is sourced from PubChem (CID 115337871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).