1-ethylsulfinyl-3-methoxypropan-2-one

C6H12O3S — CID 107511645

IUPAC1-ethylsulfinyl-3-methoxypropan-2-one
SMILESCCS(=O)CC(=O)COC
InChIInChI=1S/C6H12O3S/c1-3-10(8)5-6(7)4-9-2/h3-5H2,1-2H3
InChIKeyIZUSKEIDGWNKGO-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.03
Rot. Bonds5

About 1-ethylsulfinyl-3-methoxypropan-2-one

1-ethylsulfinyl-3-methoxypropan-2-one (PubChem CID 107511645) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-ethylsulfinyl-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-ethylsulfinyl-3-methoxypropan-2-one
PubChem CID107511645
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name1-ethylsulfinyl-3-methoxypropan-2-one
SMILESCCS(=O)CC(=O)COC
InChIInChI=1S/C6H12O3S/c1-3-10(8)5-6(7)4-9-2/h3-5H2,1-2H3
InChIKeyIZUSKEIDGWNKGO-UHFFFAOYSA-N
XLogP-0.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfinyl-3-methoxypropan-2-one?
The IUPAC name of 1-ethylsulfinyl-3-methoxypropan-2-one (CID 107511645) is 1-ethylsulfinyl-3-methoxypropan-2-one.
What is the SMILES notation for 1-ethylsulfinyl-3-methoxypropan-2-one?
The canonical SMILES for 1-ethylsulfinyl-3-methoxypropan-2-one is CCS(=O)CC(=O)COC.
What is the InChIKey of 1-ethylsulfinyl-3-methoxypropan-2-one?
The InChIKey is IZUSKEIDGWNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-10(8)5-6(7)4-9-2/h3-5H2,1-2H3.
What are the key properties of 1-ethylsulfinyl-3-methoxypropan-2-one?
1-ethylsulfinyl-3-methoxypropan-2-one has a molecular weight of 164.23 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfinyl-3-methoxypropan-2-one is sourced from PubChem (CID 107511645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).