4-ethylsulfanylbutan-2-one

C6H12OS — CID 537509

IUPAC4-ethylsulfanylbutan-2-one
SMILESCCSCCC(C)=O
InChIInChI=1S/C6H12OS/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3
InChIKeyUPKQAWOHTVULTK-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.72
Rot. Bonds4

About 4-ethylsulfanylbutan-2-one

4-ethylsulfanylbutan-2-one (PubChem CID 537509) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 4-ethylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-ethylsulfanylbutan-2-one
PubChem CID537509
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name4-ethylsulfanylbutan-2-one
SMILESCCSCCC(C)=O
InChIInChI=1S/C6H12OS/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3
InChIKeyUPKQAWOHTVULTK-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylsulfanylbutan-2-one?
The IUPAC name of 4-ethylsulfanylbutan-2-one (CID 537509) is 4-ethylsulfanylbutan-2-one.
What is the SMILES notation for 4-ethylsulfanylbutan-2-one?
The canonical SMILES for 4-ethylsulfanylbutan-2-one is CCSCCC(C)=O.
What is the InChIKey of 4-ethylsulfanylbutan-2-one?
The InChIKey is UPKQAWOHTVULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3.
What are the key properties of 4-ethylsulfanylbutan-2-one?
4-ethylsulfanylbutan-2-one has a molecular weight of 132.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbutan-2-one is sourced from PubChem (CID 537509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).