4-(2-methoxyethylsulfanyl)butan-2-one

C7H14O2S — CID 43789551

IUPAC4-(2-methoxyethylsulfanyl)butan-2-one
SMILESCOCCSCCC(C)=O
InChIInChI=1S/C7H14O2S/c1-7(8)3-5-10-6-4-9-2/h3-6H2,1-2H3
InChIKeyOICHUJWJGOVKKW-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.35
Rot. Bonds6

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

4-(2-methoxyethylsulfanyl)butan-2-one (PubChem CID 43789551) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)butan-2-one
PubChem CID43789551
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name4-(2-methoxyethylsulfanyl)butan-2-one
SMILESCOCCSCCC(C)=O
InChIInChI=1S/C7H14O2S/c1-7(8)3-5-10-6-4-9-2/h3-6H2,1-2H3
InChIKeyOICHUJWJGOVKKW-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)butan-2-one?
The IUPAC name of 4-(2-methoxyethylsulfanyl)butan-2-one (CID 43789551) is 4-(2-methoxyethylsulfanyl)butan-2-one.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)butan-2-one?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)butan-2-one is COCCSCCC(C)=O.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)butan-2-one?
The InChIKey is OICHUJWJGOVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-7(8)3-5-10-6-4-9-2/h3-6H2,1-2H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)butan-2-one?
4-(2-methoxyethylsulfanyl)butan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)butan-2-one is sourced from PubChem (CID 43789551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).