3-propan-2-ylsulfinylbutan-2-one

C7H14O2S — CID 64638745

IUPAC3-propan-2-ylsulfinylbutan-2-one
SMILESCC(=O)C(C)S(=O)C(C)C
InChIInChI=1S/C7H14O2S/c1-5(2)10(9)7(4)6(3)8/h5,7H,1-4H3
InChIKeyRPERQWIVQMNWPI-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.12
Rot. Bonds3

About 3-propan-2-ylsulfinylbutan-2-one

3-propan-2-ylsulfinylbutan-2-one (PubChem CID 64638745) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 3-propan-2-ylsulfinylbutan-2-one.

Molecular Properties

Compound Name3-propan-2-ylsulfinylbutan-2-one
PubChem CID64638745
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name3-propan-2-ylsulfinylbutan-2-one
SMILESCC(=O)C(C)S(=O)C(C)C
InChIInChI=1S/C7H14O2S/c1-5(2)10(9)7(4)6(3)8/h5,7H,1-4H3
InChIKeyRPERQWIVQMNWPI-UHFFFAOYSA-N
XLogP1.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-propan-2-ylsulfinylpropane
CID 158857141
3-propylsulfinylbutan-2-one
CID 64638271
lithium;hydride;3-methylbutan-2-one
CID 173095274
[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
CID 167635935
(3R)-3-fluorobutan-2-one
CID 638120
N-(3-oxobutan-2-yl)methanesulfinamide
CID 130993696
methyl(3-oxobutan-2-yl)azanide;rubidium(1+)
CID 177242198
propan-2-ylazanium acetate
CID 22623609
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021
propan-2-ol;sulfur trioxide
CID 174853571
3,4-dimethylpentan-2-one;sulfane
CID 158809949
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfinylbutan-2-one?
The IUPAC name of 3-propan-2-ylsulfinylbutan-2-one (CID 64638745) is 3-propan-2-ylsulfinylbutan-2-one.
What is the SMILES notation for 3-propan-2-ylsulfinylbutan-2-one?
The canonical SMILES for 3-propan-2-ylsulfinylbutan-2-one is CC(=O)C(C)S(=O)C(C)C.
What is the InChIKey of 3-propan-2-ylsulfinylbutan-2-one?
The InChIKey is RPERQWIVQMNWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5(2)10(9)7(4)6(3)8/h5,7H,1-4H3.
What are the key properties of 3-propan-2-ylsulfinylbutan-2-one?
3-propan-2-ylsulfinylbutan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfinylbutan-2-one is sourced from PubChem (CID 64638745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).