3,5-dimethylthiolan-2-one

C6H10OS — CID 13249646

IUPAC3,5-dimethylthiolan-2-one
SMILESCC1CC(C)C(=O)S1
InChIInChI=1S/C6H10OS/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3
InChIKeyXYGJBPIUIUEBNN-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.67
Rot. Bonds

About 3,5-dimethylthiolan-2-one

3,5-dimethylthiolan-2-one (PubChem CID 13249646) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 3,5-dimethylthiolan-2-one.

Molecular Properties

Compound Name3,5-dimethylthiolan-2-one
PubChem CID13249646
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name3,5-dimethylthiolan-2-one
SMILESCC1CC(C)C(=O)S1
InChIInChI=1S/C6H10OS/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3
InChIKeyXYGJBPIUIUEBNN-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylthiolan-2-one?
The IUPAC name of 3,5-dimethylthiolan-2-one (CID 13249646) is 3,5-dimethylthiolan-2-one.
What is the SMILES notation for 3,5-dimethylthiolan-2-one?
The canonical SMILES for 3,5-dimethylthiolan-2-one is CC1CC(C)C(=O)S1.
What is the InChIKey of 3,5-dimethylthiolan-2-one?
The InChIKey is XYGJBPIUIUEBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3.
What are the key properties of 3,5-dimethylthiolan-2-one?
3,5-dimethylthiolan-2-one has a molecular weight of 130.21 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylthiolan-2-one is sourced from PubChem (CID 13249646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).