1-oxo-4-propan-2-ylthiolan-3-one

C7H12O2S — CID 58746554

IUPAC1-oxo-4-propan-2-ylthiolan-3-one
SMILESCC(C)C1CS(=O)CC1=O
InChIInChI=1S/C7H12O2S/c1-5(2)6-3-10(9)4-7(6)8/h5-6H,3-4H2,1-2H3
InChIKeyQXQMSXNAXUDKQY-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.59
Rot. Bonds1

About 1-oxo-4-propan-2-ylthiolan-3-one

1-oxo-4-propan-2-ylthiolan-3-one (PubChem CID 58746554) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-oxo-4-propan-2-ylthiolan-3-one.

Molecular Properties

Compound Name1-oxo-4-propan-2-ylthiolan-3-one
PubChem CID58746554
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1-oxo-4-propan-2-ylthiolan-3-one
SMILESCC(C)C1CS(=O)CC1=O
InChIInChI=1S/C7H12O2S/c1-5(2)6-3-10(9)4-7(6)8/h5-6H,3-4H2,1-2H3
InChIKeyQXQMSXNAXUDKQY-UHFFFAOYSA-N
XLogP0.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-propan-2-ylthiolan-3-one?
The IUPAC name of 1-oxo-4-propan-2-ylthiolan-3-one (CID 58746554) is 1-oxo-4-propan-2-ylthiolan-3-one.
What is the SMILES notation for 1-oxo-4-propan-2-ylthiolan-3-one?
The canonical SMILES for 1-oxo-4-propan-2-ylthiolan-3-one is CC(C)C1CS(=O)CC1=O.
What is the InChIKey of 1-oxo-4-propan-2-ylthiolan-3-one?
The InChIKey is QXQMSXNAXUDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(2)6-3-10(9)4-7(6)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-oxo-4-propan-2-ylthiolan-3-one?
1-oxo-4-propan-2-ylthiolan-3-one has a molecular weight of 160.24 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-propan-2-ylthiolan-3-one is sourced from PubChem (CID 58746554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).