1-butylsulfinylpropan-2-one

C7H14O2S — CID 64640941

IUPAC1-butylsulfinylpropan-2-one
SMILESCCCCS(=O)CC(C)=O
InChIInChI=1S/C7H14O2S/c1-3-4-5-10(9)6-7(2)8/h3-6H2,1-2H3
InChIKeyYHNGEQOMJIKEOY-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.12
Rot. Bonds5

About 1-butylsulfinylpropan-2-one

1-butylsulfinylpropan-2-one (PubChem CID 64640941) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 1-butylsulfinylpropan-2-one.

Molecular Properties

Compound Name1-butylsulfinylpropan-2-one
PubChem CID64640941
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name1-butylsulfinylpropan-2-one
SMILESCCCCS(=O)CC(C)=O
InChIInChI=1S/C7H14O2S/c1-3-4-5-10(9)6-7(2)8/h3-6H2,1-2H3
InChIKeyYHNGEQOMJIKEOY-UHFFFAOYSA-N
XLogP1.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

1-ethylsulfinylpropan-2-one
CID 45085426
1-propylsulfinylbutane
CID 564183
2-butylsulfinyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 64640143
6-propylsulfinylhexan-2-one
CID 64640281
3-dodecylsulfinylprop-1-en-2-ol
CID 88815139
5-ethylsulfinylpentan-2-one
CID 64640070
1-(4-fluorophenyl)-2-pentylsulfinylethanone
CID 107764510
methyl 3-butylsulfinylpropanoate
CID 61301796
1-heptadecylsulfinylheptadecane
CID 54059826
2-butylsulfinyl-N-(4-cyanophenyl)acetamide
CID 64692326
1-(2-chlorophenyl)-2-pentylsulfinylethanone
CID 107765619
2-butylsulfinyl-1-(3-methoxyphenyl)ethanone
CID 64640337

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfinylpropan-2-one?
The IUPAC name of 1-butylsulfinylpropan-2-one (CID 64640941) is 1-butylsulfinylpropan-2-one.
What is the SMILES notation for 1-butylsulfinylpropan-2-one?
The canonical SMILES for 1-butylsulfinylpropan-2-one is CCCCS(=O)CC(C)=O.
What is the InChIKey of 1-butylsulfinylpropan-2-one?
The InChIKey is YHNGEQOMJIKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-4-5-10(9)6-7(2)8/h3-6H2,1-2H3.
What are the key properties of 1-butylsulfinylpropan-2-one?
1-butylsulfinylpropan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinylpropan-2-one is sourced from PubChem (CID 64640941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).