3-(2-methylpropanethioyl)oxolan-2-one

C8H12O2S — CID 134985759

IUPAC3-(2-methylpropanethioyl)oxolan-2-one
SMILESCC(C)C(=S)C1CCOC1=O
InChIInChI=1S/C8H12O2S/c1-5(2)7(11)6-3-4-10-8(6)9/h5-6H,3-4H2,1-2H3
InChIKeyPHJASDHPSSVKJW-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.58
Rot. Bonds2

About 3-(2-methylpropanethioyl)oxolan-2-one

3-(2-methylpropanethioyl)oxolan-2-one (PubChem CID 134985759) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(2-methylpropanethioyl)oxolan-2-one.

Molecular Properties

Compound Name3-(2-methylpropanethioyl)oxolan-2-one
PubChem CID134985759
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name3-(2-methylpropanethioyl)oxolan-2-one
SMILESCC(C)C(=S)C1CCOC1=O
InChIInChI=1S/C8H12O2S/c1-5(2)7(11)6-3-4-10-8(6)9/h5-6H,3-4H2,1-2H3
InChIKeyPHJASDHPSSVKJW-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanethioyl)oxolan-2-one?
The IUPAC name of 3-(2-methylpropanethioyl)oxolan-2-one (CID 134985759) is 3-(2-methylpropanethioyl)oxolan-2-one.
What is the SMILES notation for 3-(2-methylpropanethioyl)oxolan-2-one?
The canonical SMILES for 3-(2-methylpropanethioyl)oxolan-2-one is CC(C)C(=S)C1CCOC1=O.
What is the InChIKey of 3-(2-methylpropanethioyl)oxolan-2-one?
The InChIKey is PHJASDHPSSVKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5(2)7(11)6-3-4-10-8(6)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-methylpropanethioyl)oxolan-2-one?
3-(2-methylpropanethioyl)oxolan-2-one has a molecular weight of 172.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanethioyl)oxolan-2-one is sourced from PubChem (CID 134985759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).