1-butan-2-ylsulfinyl-3-methoxypropan-2-one

C8H16O3S — CID 107511644

IUPAC1-butan-2-ylsulfinyl-3-methoxypropan-2-one
SMILESCCC(C)S(=O)CC(=O)COC
InChIInChI=1S/C8H16O3S/c1-4-7(2)12(10)6-8(9)5-11-3/h7H,4-6H2,1-3H3
InChIKeyUHVMRTXAAMSIPA-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.75
Rot. Bonds6

About 1-butan-2-ylsulfinyl-3-methoxypropan-2-one

1-butan-2-ylsulfinyl-3-methoxypropan-2-one (PubChem CID 107511644) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-butan-2-ylsulfinyl-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfinyl-3-methoxypropan-2-one
PubChem CID107511644
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1-butan-2-ylsulfinyl-3-methoxypropan-2-one
SMILESCCC(C)S(=O)CC(=O)COC
InChIInChI=1S/C8H16O3S/c1-4-7(2)12(10)6-8(9)5-11-3/h7H,4-6H2,1-3H3
InChIKeyUHVMRTXAAMSIPA-UHFFFAOYSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfinyl-3-methoxypropan-2-one?
The IUPAC name of 1-butan-2-ylsulfinyl-3-methoxypropan-2-one (CID 107511644) is 1-butan-2-ylsulfinyl-3-methoxypropan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfinyl-3-methoxypropan-2-one?
The canonical SMILES for 1-butan-2-ylsulfinyl-3-methoxypropan-2-one is CCC(C)S(=O)CC(=O)COC.
What is the InChIKey of 1-butan-2-ylsulfinyl-3-methoxypropan-2-one?
The InChIKey is UHVMRTXAAMSIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-7(2)12(10)6-8(9)5-11-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfinyl-3-methoxypropan-2-one?
1-butan-2-ylsulfinyl-3-methoxypropan-2-one has a molecular weight of 192.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfinyl-3-methoxypropan-2-one is sourced from PubChem (CID 107511644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).