3-methyl-4-methylsulfanylbutan-2-one

C6H12OS — CID 11789248

IUPAC3-methyl-4-methylsulfanylbutan-2-one
SMILESCSCC(C)C(C)=O
InChIInChI=1S/C6H12OS/c1-5(4-8-3)6(2)7/h5H,4H2,1-3H3
InChIKeyGAACYSAWJGSHSS-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.57
Rot. Bonds3

About 3-methyl-4-methylsulfanylbutan-2-one

3-methyl-4-methylsulfanylbutan-2-one (PubChem CID 11789248) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name3-methyl-4-methylsulfanylbutan-2-one
PubChem CID11789248
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3-methyl-4-methylsulfanylbutan-2-one
SMILESCSCC(C)C(C)=O
InChIInChI=1S/C6H12OS/c1-5(4-8-3)6(2)7/h5H,4H2,1-3H3
InChIKeyGAACYSAWJGSHSS-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
2,4-dimethyl-1-methylsulfanylpentan-3-one
CID 59753274
(2R)-2-methyl-3-methylsulfanylpropanamide
CID 118633949
4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
CID 20644504
3-chloro-4-methylsulfanylbutan-2-one
CID 58721887
2-methyl-3-methylsulfanylpropanehydrazide
CID 63580360
3-amino-4-methylsulfanylbutan-2-one
CID 20644498
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one
CID 161214194
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfanylbutan-2-one?
The IUPAC name of 3-methyl-4-methylsulfanylbutan-2-one (CID 11789248) is 3-methyl-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 3-methyl-4-methylsulfanylbutan-2-one?
The canonical SMILES for 3-methyl-4-methylsulfanylbutan-2-one is CSCC(C)C(C)=O.
What is the InChIKey of 3-methyl-4-methylsulfanylbutan-2-one?
The InChIKey is GAACYSAWJGSHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(4-8-3)6(2)7/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-4-methylsulfanylbutan-2-one?
3-methyl-4-methylsulfanylbutan-2-one has a molecular weight of 132.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 11789248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).