4-ethylsulfanyl-3-methylbutan-2-one

C7H14OS — CID 12500865

IUPAC4-ethylsulfanyl-3-methylbutan-2-one
SMILESCCSCC(C)C(C)=O
InChIInChI=1S/C7H14OS/c1-4-9-5-6(2)7(3)8/h6H,4-5H2,1-3H3
InChIKeyYHSVKBDJQLZLEJ-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.96
Rot. Bonds4

About 4-ethylsulfanyl-3-methylbutan-2-one

4-ethylsulfanyl-3-methylbutan-2-one (PubChem CID 12500865) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-methylbutan-2-one.

Molecular Properties

Compound Name4-ethylsulfanyl-3-methylbutan-2-one
PubChem CID12500865
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4-ethylsulfanyl-3-methylbutan-2-one
SMILESCCSCC(C)C(C)=O
InChIInChI=1S/C7H14OS/c1-4-9-5-6(2)7(3)8/h6H,4-5H2,1-3H3
InChIKeyYHSVKBDJQLZLEJ-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3-methylbutan-2-one?
The IUPAC name of 4-ethylsulfanyl-3-methylbutan-2-one (CID 12500865) is 4-ethylsulfanyl-3-methylbutan-2-one.
What is the SMILES notation for 4-ethylsulfanyl-3-methylbutan-2-one?
The canonical SMILES for 4-ethylsulfanyl-3-methylbutan-2-one is CCSCC(C)C(C)=O.
What is the InChIKey of 4-ethylsulfanyl-3-methylbutan-2-one?
The InChIKey is YHSVKBDJQLZLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-9-5-6(2)7(3)8/h6H,4-5H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-3-methylbutan-2-one?
4-ethylsulfanyl-3-methylbutan-2-one has a molecular weight of 146.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3-methylbutan-2-one is sourced from PubChem (CID 12500865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).