1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one

C10H16O3S — CID 105112489

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O3S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyWJKRZMVQODOKLB-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.35
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one

1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one (PubChem CID 105112489) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
PubChem CID105112489
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O3S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyWJKRZMVQODOKLB-UHFFFAOYSA-N
XLogP1.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
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 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one (CID 105112489) is 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one is C=C(C)CC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one?
The InChIKey is WJKRZMVQODOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one?
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one has a molecular weight of 216.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one is sourced from PubChem (CID 105112489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).