4-(2-methoxyethylsulfinyl)butan-2-one

C7H14O3S — CID 64638318

IUPAC4-(2-methoxyethylsulfinyl)butan-2-one
SMILESCOCCS(=O)CCC(C)=O
InChIInChI=1S/C7H14O3S/c1-7(8)3-5-11(9)6-4-10-2/h3-6H2,1-2H3
InChIKeyNZLIUHUAANPDTR-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.36
Rot. Bonds6

About 4-(2-methoxyethylsulfinyl)butan-2-one

4-(2-methoxyethylsulfinyl)butan-2-one (PubChem CID 64638318) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfinyl)butan-2-one.

Molecular Properties

Compound Name4-(2-methoxyethylsulfinyl)butan-2-one
PubChem CID64638318
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name4-(2-methoxyethylsulfinyl)butan-2-one
SMILESCOCCS(=O)CCC(C)=O
InChIInChI=1S/C7H14O3S/c1-7(8)3-5-11(9)6-4-10-2/h3-6H2,1-2H3
InChIKeyNZLIUHUAANPDTR-UHFFFAOYSA-N
XLogP0.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfinyl)butan-2-one?
The IUPAC name of 4-(2-methoxyethylsulfinyl)butan-2-one (CID 64638318) is 4-(2-methoxyethylsulfinyl)butan-2-one.
What is the SMILES notation for 4-(2-methoxyethylsulfinyl)butan-2-one?
The canonical SMILES for 4-(2-methoxyethylsulfinyl)butan-2-one is COCCS(=O)CCC(C)=O.
What is the InChIKey of 4-(2-methoxyethylsulfinyl)butan-2-one?
The InChIKey is NZLIUHUAANPDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(8)3-5-11(9)6-4-10-2/h3-6H2,1-2H3.
What are the key properties of 4-(2-methoxyethylsulfinyl)butan-2-one?
4-(2-methoxyethylsulfinyl)butan-2-one has a molecular weight of 178.25 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfinyl)butan-2-one is sourced from PubChem (CID 64638318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).