3-but-3-enyl-1,1-dioxothiolan-3-ol

C8H14O3S — CID 130909370

IUPAC3-but-3-enyl-1,1-dioxothiolan-3-ol
SMILESC=CCCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O3S/c1-2-3-4-8(9)5-6-12(10,11)7-8/h2,9H,1,3-7H2
InChIKeyIQJWFWIRPFBLSX-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.50
Rot. Bonds3

About 3-but-3-enyl-1,1-dioxothiolan-3-ol

3-but-3-enyl-1,1-dioxothiolan-3-ol (PubChem CID 130909370) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-but-3-enyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-but-3-enyl-1,1-dioxothiolan-3-ol
PubChem CID130909370
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-but-3-enyl-1,1-dioxothiolan-3-ol
SMILESC=CCCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O3S/c1-2-3-4-8(9)5-6-12(10,11)7-8/h2,9H,1,3-7H2
InChIKeyIQJWFWIRPFBLSX-UHFFFAOYSA-N
XLogP0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.50
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-but-3-enyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-but-3-enyl-1,1-dioxothiolan-3-ol (CID 130909370) is 3-but-3-enyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-but-3-enyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-but-3-enyl-1,1-dioxothiolan-3-ol is C=CCCC1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-but-3-enyl-1,1-dioxothiolan-3-ol?
The InChIKey is IQJWFWIRPFBLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-3-4-8(9)5-6-12(10,11)7-8/h2,9H,1,3-7H2.
What are the key properties of 3-but-3-enyl-1,1-dioxothiolan-3-ol?
3-but-3-enyl-1,1-dioxothiolan-3-ol has a molecular weight of 190.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 130909370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).