3,3,5,5-tetramethylthian-4-one

C9H16OS — CID 12590192

IUPAC3,3,5,5-tetramethylthian-4-one
SMILESCC1(C)CSCC(C)(C)C1=O
InChIInChI=1S/C9H16OS/c1-8(2)5-11-6-9(3,4)7(8)10/h5-6H2,1-4H3
InChIKeyYDZIFDJOMXAKFE-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.35
Rot. Bonds

About 3,3,5,5-tetramethylthian-4-one

3,3,5,5-tetramethylthian-4-one (PubChem CID 12590192) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3,3,5,5-tetramethylthian-4-one.

Molecular Properties

Compound Name3,3,5,5-tetramethylthian-4-one
PubChem CID12590192
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3,3,5,5-tetramethylthian-4-one
SMILESCC1(C)CSCC(C)(C)C1=O
InChIInChI=1S/C9H16OS/c1-8(2)5-11-6-9(3,4)7(8)10/h5-6H2,1-4H3
InChIKeyYDZIFDJOMXAKFE-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Butylthio)-4-methylpentan-2-one
CID 3024239
3-Methylthian-4-one
CID 13081665
1-(1,3-Dithiolan-2-yl)-3,3-dimethylbutan-2-one
CID 10943610
2,2,8,8-Tetramethyl-5-thianonane-3,7-dione
CID 12526566
3,5-Dimethyltetrahydrothiopyran-4-one
CID 13247942
Tetramethyltetrahydrothiopyran-4-one
CID 129804458
1-Tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one
CID 176697697
InChI=1/C8H16OS/c1-5-10-6-7(9)8(2,3)4/h5-6H2,1-4H
CID 14740858
1-(1,3-Dithian-2-yl)-2,2-dimethylpropan-1-one
CID 11790336
5-Ethylsulfanyl-2,2,5-trimethylhexan-3-one
CID 12663566
1-(2-Tert-butyl-1,3-dithian-2-yl)butan-1-one
CID 14569694
1,1'-Sulfanediylbis(4,4-dimethylpentan-2-one)
CID 14924230

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethylthian-4-one?
The IUPAC name of 3,3,5,5-tetramethylthian-4-one (CID 12590192) is 3,3,5,5-tetramethylthian-4-one.
What is the SMILES notation for 3,3,5,5-tetramethylthian-4-one?
The canonical SMILES for 3,3,5,5-tetramethylthian-4-one is CC1(C)CSCC(C)(C)C1=O.
What is the InChIKey of 3,3,5,5-tetramethylthian-4-one?
The InChIKey is YDZIFDJOMXAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(2)5-11-6-9(3,4)7(8)10/h5-6H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethylthian-4-one?
3,3,5,5-tetramethylthian-4-one has a molecular weight of 172.29 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethylthian-4-one is sourced from PubChem (CID 12590192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).