3-(3-oxobutan-2-ylsulfanyl)butan-2-one

C8H14O2S — CID 6428924

IUPAC3-(3-oxobutan-2-ylsulfanyl)butan-2-one
SMILESCC(=O)C(C)SC(C)C(C)=O
InChIInChI=1S/C8H14O2S/c1-5(9)7(3)11-8(4)6(2)10/h7-8H,1-4H3
InChIKeyYGVGCMGLHWUOCP-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.67
Rot. Bonds4

About 3-(3-oxobutan-2-ylsulfanyl)butan-2-one

3-(3-oxobutan-2-ylsulfanyl)butan-2-one (PubChem CID 6428924) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-(3-oxobutan-2-ylsulfanyl)butan-2-one.

Molecular Properties

Compound Name3-(3-oxobutan-2-ylsulfanyl)butan-2-one
PubChem CID6428924
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-(3-oxobutan-2-ylsulfanyl)butan-2-one
SMILESCC(=O)C(C)SC(C)C(C)=O
InChIInChI=1S/C8H14O2S/c1-5(9)7(3)11-8(4)6(2)10/h7-8H,1-4H3
InChIKeyYGVGCMGLHWUOCP-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutan-2-ylsulfanyl)butan-2-one?
The IUPAC name of 3-(3-oxobutan-2-ylsulfanyl)butan-2-one (CID 6428924) is 3-(3-oxobutan-2-ylsulfanyl)butan-2-one.
What is the SMILES notation for 3-(3-oxobutan-2-ylsulfanyl)butan-2-one?
The canonical SMILES for 3-(3-oxobutan-2-ylsulfanyl)butan-2-one is CC(=O)C(C)SC(C)C(C)=O.
What is the InChIKey of 3-(3-oxobutan-2-ylsulfanyl)butan-2-one?
The InChIKey is YGVGCMGLHWUOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5(9)7(3)11-8(4)6(2)10/h7-8H,1-4H3.
What are the key properties of 3-(3-oxobutan-2-ylsulfanyl)butan-2-one?
3-(3-oxobutan-2-ylsulfanyl)butan-2-one has a molecular weight of 174.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutan-2-ylsulfanyl)butan-2-one is sourced from PubChem (CID 6428924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).