1-oxo-3-propan-2-ylthietan-3-ol

C6H12O2S — CID 171608254

IUPAC1-oxo-3-propan-2-ylthietan-3-ol
SMILESCC(C)C1(O)CS(=O)C1
InChIInChI=1S/C6H12O2S/c1-5(2)6(7)3-9(8)4-6/h5,7H,3-4H2,1-2H3
InChIKeyZHYXRNQCANGIAJ-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.14
Rot. Bonds1

About 1-oxo-3-propan-2-ylthietan-3-ol

1-oxo-3-propan-2-ylthietan-3-ol (PubChem CID 171608254) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-oxo-3-propan-2-ylthietan-3-ol.

Molecular Properties

Compound Name1-oxo-3-propan-2-ylthietan-3-ol
PubChem CID171608254
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name1-oxo-3-propan-2-ylthietan-3-ol
SMILESCC(C)C1(O)CS(=O)C1
InChIInChI=1S/C6H12O2S/c1-5(2)6(7)3-9(8)4-6/h5,7H,3-4H2,1-2H3
InChIKeyZHYXRNQCANGIAJ-UHFFFAOYSA-N
XLogP0.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-oxo-3-propan-2-ylthietan-3-ol 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 1-oxo-3-propan-2-ylthietan-3-ol?
The IUPAC name of 1-oxo-3-propan-2-ylthietan-3-ol (CID 171608254) is 1-oxo-3-propan-2-ylthietan-3-ol.
What is the SMILES notation for 1-oxo-3-propan-2-ylthietan-3-ol?
The canonical SMILES for 1-oxo-3-propan-2-ylthietan-3-ol is CC(C)C1(O)CS(=O)C1.
What is the InChIKey of 1-oxo-3-propan-2-ylthietan-3-ol?
The InChIKey is ZHYXRNQCANGIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(2)6(7)3-9(8)4-6/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-oxo-3-propan-2-ylthietan-3-ol?
1-oxo-3-propan-2-ylthietan-3-ol has a molecular weight of 148.23 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-propan-2-ylthietan-3-ol is sourced from PubChem (CID 171608254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).