2,2-dimethyl-3H-thiopyran-4-one

C7H10OS — CID 15657610

IUPAC2,2-dimethyl-3H-thiopyran-4-one
SMILESCC1(C)CC(=O)C=CS1
InChIInChI=1S/C7H10OS/c1-7(2)5-6(8)3-4-9-7/h3-4H,5H2,1-2H3
InChIKeySDNZHQAKZLHJPI-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.98
Rot. Bonds

About 2,2-dimethyl-3H-thiopyran-4-one

2,2-dimethyl-3H-thiopyran-4-one (PubChem CID 15657610) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 2,2-dimethyl-3H-thiopyran-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3H-thiopyran-4-one
PubChem CID15657610
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name2,2-dimethyl-3H-thiopyran-4-one
SMILESCC1(C)CC(=O)C=CS1
InChIInChI=1S/C7H10OS/c1-7(2)5-6(8)3-4-9-7/h3-4H,5H2,1-2H3
InChIKeySDNZHQAKZLHJPI-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-3H-thiopyran-4-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 2,2-dimethyl-3H-thiopyran-4-one?
The IUPAC name of 2,2-dimethyl-3H-thiopyran-4-one (CID 15657610) is 2,2-dimethyl-3H-thiopyran-4-one.
What is the SMILES notation for 2,2-dimethyl-3H-thiopyran-4-one?
The canonical SMILES for 2,2-dimethyl-3H-thiopyran-4-one is CC1(C)CC(=O)C=CS1.
What is the InChIKey of 2,2-dimethyl-3H-thiopyran-4-one?
The InChIKey is SDNZHQAKZLHJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-7(2)5-6(8)3-4-9-7/h3-4H,5H2,1-2H3.
What are the key properties of 2,2-dimethyl-3H-thiopyran-4-one?
2,2-dimethyl-3H-thiopyran-4-one has a molecular weight of 142.22 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-thiopyran-4-one is sourced from PubChem (CID 15657610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).