4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one

C6H10O2S — CID 54470083

IUPAC4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one
SMILESCC(=O)CCS(C)=C=O
InChIInChI=1S/C6H10O2S/c1-6(8)3-4-9(2)5-7/h3-4H2,1-2H3
InChIKeyXHSKHAHGGJQCPH-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.93
Rot. Bonds3

About 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one

4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one (PubChem CID 54470083) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one
PubChem CID54470083
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one
SMILESCC(=O)CCS(C)=C=O
InChIInChI=1S/C6H10O2S/c1-6(8)3-4-9(2)5-7/h3-4H2,1-2H3
InChIKeyXHSKHAHGGJQCPH-UHFFFAOYSA-N
XLogP0.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(Methylthio)-2-butanone
CID 103788
1-(Methylthio)-3-pentanone
CID 522224
4-(Methylthio)-2-butanone
CID 61922
4-(Methylthio)-2-pentanone
CID 6428938
1-(Methylthio)-2-butanone
CID 61656
4,4'-Thiobis-2-butanone
CID 61989
1-Methylthio-2-propanone
CID 6430713
1-(Ethylthio)acetone
CID 88750
4-(Ethylsulfanyl)butan-2-one
CID 537509
S-Ethyl acetothioacetate
CID 538325
Methyl 3-oxobutanedithioate
CID 11105524
5-(Methylsulfanyl)pentan-2-one
CID 15733859

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one?
The IUPAC name of 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one (CID 54470083) is 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one.
What is the SMILES notation for 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one?
The canonical SMILES for 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one is CC(=O)CCS(C)=C=O.
What is the InChIKey of 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one?
The InChIKey is XHSKHAHGGJQCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-6(8)3-4-9(2)5-7/h3-4H2,1-2H3.
What are the key properties of 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one?
4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one has a molecular weight of 146.21 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxomethylidene)-λ4-sulfanyl]butan-2-one is sourced from PubChem (CID 54470083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).