1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one

C9H16O3S — CID 58082524

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h7-8H,3-6H2,1-2H3
InChIKeyGOHWRJIDFPDFGH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.04
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one

1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one (PubChem CID 58082524) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one
PubChem CID58082524
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h7-8H,3-6H2,1-2H3
InChIKeyGOHWRJIDFPDFGH-UHFFFAOYSA-N
XLogP1.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one (CID 58082524) is 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one is CC(C)C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one?
The InChIKey is GOHWRJIDFPDFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one?
1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one has a molecular weight of 204.29 g/mol, XLogP of 1.04, 3 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)-3-methylbutan-2-one is sourced from PubChem (CID 58082524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).