3-(1,1-dioxothian-4-ylidene)propanoic acid

C8H12O4S — CID 102534278

IUPAC3-(1,1-dioxothian-4-ylidene)propanoic acid
SMILESO=C(O)CC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O4S/c9-8(10)2-1-7-3-5-13(11,12)6-4-7/h1H,2-6H2,(H,9,10)
InChIKeyOTXUWDXUIKLWNV-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.60
Rot. Bonds2

About 3-(1,1-dioxothian-4-ylidene)propanoic acid

3-(1,1-dioxothian-4-ylidene)propanoic acid (PubChem CID 102534278) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-ylidene)propanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-ylidene)propanoic acid
PubChem CID102534278
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name3-(1,1-dioxothian-4-ylidene)propanoic acid
SMILESO=C(O)CC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O4S/c9-8(10)2-1-7-3-5-13(11,12)6-4-7/h1H,2-6H2,(H,9,10)
InChIKeyOTXUWDXUIKLWNV-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-ylidene)propanoic acid?
The IUPAC name of 3-(1,1-dioxothian-4-ylidene)propanoic acid (CID 102534278) is 3-(1,1-dioxothian-4-ylidene)propanoic acid.
What is the SMILES notation for 3-(1,1-dioxothian-4-ylidene)propanoic acid?
The canonical SMILES for 3-(1,1-dioxothian-4-ylidene)propanoic acid is O=C(O)CC=C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-ylidene)propanoic acid?
The InChIKey is OTXUWDXUIKLWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-8(10)2-1-7-3-5-13(11,12)6-4-7/h1H,2-6H2,(H,9,10).
What are the key properties of 3-(1,1-dioxothian-4-ylidene)propanoic acid?
3-(1,1-dioxothian-4-ylidene)propanoic 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 3-(1,1-dioxothian-4-ylidene)propanoic acid is sourced from PubChem (CID 102534278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).