1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol

C9H16O3S — CID 105081658

IUPAC1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol
SMILESC=CCC(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-2-3-9(10)6-8-4-5-13(11,12)7-8/h2,8-10H,1,3-7H2
InChIKeyKYEBGBQWSRCJLB-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.75
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol

1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol (PubChem CID 105081658) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol
PubChem CID105081658
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol
SMILESC=CCC(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-2-3-9(10)6-8-4-5-13(11,12)7-8/h2,8-10H,1,3-7H2
InChIKeyKYEBGBQWSRCJLB-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol (CID 105081658) is 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol is C=CCC(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol?
The InChIKey is KYEBGBQWSRCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-3-9(10)6-8-4-5-13(11,12)7-8/h2,8-10H,1,3-7H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol?
1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol has a molecular weight of 204.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)pent-4-en-2-ol is sourced from PubChem (CID 105081658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).