3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one

C10H18O2S — CID 15219956

IUPAC3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)CSCC(C)C(C)=O
InChIInChI=1S/C10H18O2S/c1-7(9(3)11)5-13-6-8(2)10(4)12/h7-8H,5-6H2,1-4H3
InChIKeyYTNKINVCQDJXHF-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.17
Rot. Bonds6

About 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one

3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one (PubChem CID 15219956) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one
PubChem CID15219956
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)CSCC(C)C(C)=O
InChIInChI=1S/C10H18O2S/c1-7(9(3)11)5-13-6-8(2)10(4)12/h7-8H,5-6H2,1-4H3
InChIKeyYTNKINVCQDJXHF-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester
CID 102815
4,4'-Thiobis-2-butanone
CID 61989
Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester
CID 118641
4-Methylthiolan-3-one
CID 12413701
Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester
CID 118147
4-(Butylthio)-4-methylpentan-2-one
CID 3024239
Bis(1-methyl-2-oxopropyl) sulfide
CID 6428924
4-[2-(3-Oxobutylsulfanyl)ethylsulfanyl]butan-2-one
CID 11230067
2-Butanone, 4-(butylthio)-
CID 11636851
3-Methyl-5-thiahexan-2-one
CID 11789248
3-(Ethylthiomethyl)-2-butanone
CID 12500865
2,2,8,8-Tetramethyl-5-thianonane-3,7-dione
CID 12526566

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one?
The IUPAC name of 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one (CID 15219956) is 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one?
The canonical SMILES for 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one is CC(=O)C(C)CSCC(C)C(C)=O.
What is the InChIKey of 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one?
The InChIKey is YTNKINVCQDJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(9(3)11)5-13-6-8(2)10(4)12/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one?
3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one has a molecular weight of 202.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-3-oxobutyl)sulfanylbutan-2-one is sourced from PubChem (CID 15219956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).