1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol

C11H20O3S — CID 105102037

IUPAC1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol
SMILESC=CCCCC(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-11(12)8-10-6-7-15(13,14)9-10/h2,10-12H,1,3-9H2
InChIKeyAYZGHKOABOYWDC-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.53
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol

1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol (PubChem CID 105102037) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol
PubChem CID105102037
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol
SMILESC=CCCCC(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-11(12)8-10-6-7-15(13,14)9-10/h2,10-12H,1,3-9H2
InChIKeyAYZGHKOABOYWDC-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.53
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'}

Analyze 1-(1,1-dioxothiolan-3-yl)hept-6-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)hept-6-en-2-ol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol (CID 105102037) is 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol is C=CCCCC(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol?
The InChIKey is AYZGHKOABOYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-4-5-11(12)8-10-6-7-15(13,14)9-10/h2,10-12H,1,3-9H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol?
1-(1,1-dioxothiolan-3-yl)hept-6-en-2-ol has a molecular weight of 232.34 g/mol, XLogP of 1.53, 6 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)hept-6-en-2-ol is sourced from PubChem (CID 105102037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).