2,2,5-trimethylthian-4-one

C8H14OS — CID 13012625

IUPAC2,2,5-trimethylthian-4-one
SMILESCC1CSC(C)(C)CC1=O
InChIInChI=1S/C8H14OS/c1-6-5-10-8(2,3)4-7(6)9/h6H,4-5H2,1-3H3
InChIKeyXKWYWRTXZKYVTE-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.11
Rot. Bonds

About 2,2,5-trimethylthian-4-one

2,2,5-trimethylthian-4-one (PubChem CID 13012625) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2,2,5-trimethylthian-4-one.

Molecular Properties

Compound Name2,2,5-trimethylthian-4-one
PubChem CID13012625
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2,2,5-trimethylthian-4-one
SMILESCC1CSC(C)(C)CC1=O
InChIInChI=1S/C8H14OS/c1-6-5-10-8(2,3)4-7(6)9/h6H,4-5H2,1-3H3
InChIKeyXKWYWRTXZKYVTE-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Dimethyltetrahydro-4h-thiopyran-4-one
CID 287564
1-(Thian-4-yl)ethan-1-one
CID 18715066
4-(Butylthio)-4-methylpentan-2-one
CID 3024239
3-Methylthian-4-one
CID 13081665
2,5-Dimethyltetrahydrothiopyran-4-one
CID 6420295
2,6-Diethyl-4-thiacyclohexanone
CID 13443250
4H-Thiopyran-4-one, tetrahydro-2-methyl-
CID 12282272
3,5-Dimethyltetrahydrothiopyran-4-one
CID 13247942
4-Propionyl-2h-thiopyran-3,5(4h,6h)-dione
CID 14279961
5-Methyl-2-[(methylsulfanyl)methyl]hexan-3-one
CID 60140205
Tetramethyltetrahydrothiopyran-4-one
CID 129804458
3-Acetyltetrahydro-2H-thiopyran-2-one
CID 130026618

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylthian-4-one?
The IUPAC name of 2,2,5-trimethylthian-4-one (CID 13012625) is 2,2,5-trimethylthian-4-one.
What is the SMILES notation for 2,2,5-trimethylthian-4-one?
The canonical SMILES for 2,2,5-trimethylthian-4-one is CC1CSC(C)(C)CC1=O.
What is the InChIKey of 2,2,5-trimethylthian-4-one?
The InChIKey is XKWYWRTXZKYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-6-5-10-8(2,3)4-7(6)9/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,5-trimethylthian-4-one?
2,2,5-trimethylthian-4-one has a molecular weight of 158.27 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylthian-4-one is sourced from PubChem (CID 13012625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).