(1,1-dioxothiolan-3-yl) prop-2-enoate

C7H10O4S — CID 54012913

IUPAC(1,1-dioxothiolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C7H10O4S/c1-2-7(8)11-6-3-4-12(9,10)5-6/h2,6H,1,3-5H2
InChIKeyKTPYRRVUMGXUBY-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.10
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) prop-2-enoate

(1,1-dioxothiolan-3-yl) prop-2-enoate (PubChem CID 54012913) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) prop-2-enoate
PubChem CID54012913
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(1,1-dioxothiolan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C7H10O4S/c1-2-7(8)11-6-3-4-12(9,10)5-6/h2,6H,1,3-5H2
InChIKeyKTPYRRVUMGXUBY-UHFFFAOYSA-N
XLogP-0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1,1-dioxothiolan-3-yl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
CID 159294157
CID 159294157
3-but-2-en-2-yloxythiolane 1,1-dioxide
CID 70631356
(1,1-dioxothiolan-3-yl) N-amino-N-ethenylsulfonylcarbamate
CID 167046399
(1,1-dioxothiolan-3-yl) formate
CID 90943234
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
3-prop-2-enylperoxythiolane 1,1-dioxide
CID 135235402
(1,1-dioxothiolan-3-yl) ethenesulfonate
CID 155217659
[4-(hydroxymethyl)cyclohexyl] prop-2-enoate
CID 135259704
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
CID 167046402

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) prop-2-enoate?
The IUPAC name of (1,1-dioxothiolan-3-yl) prop-2-enoate (CID 54012913) is (1,1-dioxothiolan-3-yl) prop-2-enoate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) prop-2-enoate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) prop-2-enoate is C=CC(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) prop-2-enoate?
The InChIKey is KTPYRRVUMGXUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-2-7(8)11-6-3-4-12(9,10)5-6/h2,6H,1,3-5H2.
What are the key properties of (1,1-dioxothiolan-3-yl) prop-2-enoate?
(1,1-dioxothiolan-3-yl) prop-2-enoate has a molecular weight of 190.22 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) prop-2-enoate is sourced from PubChem (CID 54012913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).