2,5,6-trimethyl-4H-thiopyran-3-one

C8H12OS — CID 14046238

IUPAC2,5,6-trimethyl-4H-thiopyran-3-one
SMILESCC1=C(C)SC(C)C(=O)C1
InChIInChI=1S/C8H12OS/c1-5-4-8(9)7(3)10-6(5)2/h7H,4H2,1-3H3
InChIKeyODRGMIRGVOWIEX-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.37
Rot. Bonds

About 2,5,6-trimethyl-4H-thiopyran-3-one

2,5,6-trimethyl-4H-thiopyran-3-one (PubChem CID 14046238) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2,5,6-trimethyl-4H-thiopyran-3-one.

Molecular Properties

Compound Name2,5,6-trimethyl-4H-thiopyran-3-one
PubChem CID14046238
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2,5,6-trimethyl-4H-thiopyran-3-one
SMILESCC1=C(C)SC(C)C(=O)C1
InChIInChI=1S/C8H12OS/c1-5-4-8(9)7(3)10-6(5)2/h7H,4H2,1-3H3
InChIKeyODRGMIRGVOWIEX-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5,6-trimethyl-3,4-dihydro-2H-thiopyran-3-ol
CID 130131216
4-methylthietane-2,3-dione
CID 18989872
(3S,6S)-3,6-dimethyldithian-4-one
CID 91750211
1,3,4,5-tetramethyl-1H-cyclopenta[c]thiophene
CID 21096799
2,5,5-trimethylthiolan-3-one
CID 58288946
3,6-dimethyl-1,4-thiazine-2,5-dione
CID 169095976
(3S)-1,1,3-trimethylpiperidin-1-ium-4-one
CID 42587055
(5S)-5-methyl-1,3-dithiolane-2,4-dione
CID 102471952
5-tert-butylthiolane-2,4-dione
CID 58566330
3-methyl-1,4-oxathiane-2,5-dione
CID 171383827
(5S)-2-imino-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 42107380
2-methyl-5-propan-2-ylthiolan-3-one
CID 174421915

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4H-thiopyran-3-one?
The IUPAC name of 2,5,6-trimethyl-4H-thiopyran-3-one (CID 14046238) is 2,5,6-trimethyl-4H-thiopyran-3-one.
What is the SMILES notation for 2,5,6-trimethyl-4H-thiopyran-3-one?
The canonical SMILES for 2,5,6-trimethyl-4H-thiopyran-3-one is CC1=C(C)SC(C)C(=O)C1.
What is the InChIKey of 2,5,6-trimethyl-4H-thiopyran-3-one?
The InChIKey is ODRGMIRGVOWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-5-4-8(9)7(3)10-6(5)2/h7H,4H2,1-3H3.
What are the key properties of 2,5,6-trimethyl-4H-thiopyran-3-one?
2,5,6-trimethyl-4H-thiopyran-3-one has a molecular weight of 156.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4H-thiopyran-3-one is sourced from PubChem (CID 14046238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).