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

C7H10OS — CID 18690618

IUPAC4,4-dimethyl-3H-thiopyran-2-one
SMILESCC1(C)C=CSC(=O)C1
InChIInChI=1S/C7H10OS/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3
InChIKeyJIPCGEPKJSMNBJ-UHFFFAOYSA-N
MW142.22 g/mol
LogP2.19
Rot. Bonds

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

4,4-dimethyl-3H-thiopyran-2-one (PubChem CID 18690618) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 4,4-dimethyl-3H-thiopyran-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3H-thiopyran-2-one
PubChem CID18690618
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name4,4-dimethyl-3H-thiopyran-2-one
SMILESCC1(C)C=CSC(=O)C1
InChIInChI=1S/C7H10OS/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3
InChIKeyJIPCGEPKJSMNBJ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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 4,4-dimethyl-3H-thiopyran-2-one?
The IUPAC name of 4,4-dimethyl-3H-thiopyran-2-one (CID 18690618) is 4,4-dimethyl-3H-thiopyran-2-one.
What is the SMILES notation for 4,4-dimethyl-3H-thiopyran-2-one?
The canonical SMILES for 4,4-dimethyl-3H-thiopyran-2-one is CC1(C)C=CSC(=O)C1.
What is the InChIKey of 4,4-dimethyl-3H-thiopyran-2-one?
The InChIKey is JIPCGEPKJSMNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3.
What are the key properties of 4,4-dimethyl-3H-thiopyran-2-one?
4,4-dimethyl-3H-thiopyran-2-one has a molecular weight of 142.22 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3H-thiopyran-2-one is sourced from PubChem (CID 18690618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).