3-propan-2-yloxythiolan-2-one

C7H12O2S — CID 13351260

IUPAC3-propan-2-yloxythiolan-2-one
SMILESCC(C)OC1CCSC1=O
InChIInChI=1S/C7H12O2S/c1-5(2)9-6-3-4-10-7(6)8/h5-6H,3-4H2,1-2H3
InChIKeyMCOYAIBDPYFZRR-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.44
Rot. Bonds2

About 3-propan-2-yloxythiolan-2-one

3-propan-2-yloxythiolan-2-one (PubChem CID 13351260) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-propan-2-yloxythiolan-2-one.

Molecular Properties

Compound Name3-propan-2-yloxythiolan-2-one
PubChem CID13351260
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-propan-2-yloxythiolan-2-one
SMILESCC(C)OC1CCSC1=O
InChIInChI=1S/C7H12O2S/c1-5(2)9-6-3-4-10-7(6)8/h5-6H,3-4H2,1-2H3
InChIKeyMCOYAIBDPYFZRR-UHFFFAOYSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-propan-2-yloxythiolan-2-one 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 3-propan-2-yloxythiolan-2-one?
The IUPAC name of 3-propan-2-yloxythiolan-2-one (CID 13351260) is 3-propan-2-yloxythiolan-2-one.
What is the SMILES notation for 3-propan-2-yloxythiolan-2-one?
The canonical SMILES for 3-propan-2-yloxythiolan-2-one is CC(C)OC1CCSC1=O.
What is the InChIKey of 3-propan-2-yloxythiolan-2-one?
The InChIKey is MCOYAIBDPYFZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(2)9-6-3-4-10-7(6)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-propan-2-yloxythiolan-2-one?
3-propan-2-yloxythiolan-2-one has a molecular weight of 160.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxythiolan-2-one is sourced from PubChem (CID 13351260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).