4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one

C8H16O2S — CID 18338972

IUPAC4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
SMILESCSCCC(O)C(C)C(C)=O
InChIInChI=1S/C8H16O2S/c1-6(7(2)9)8(10)4-5-11-3/h6,8,10H,4-5H2,1-3H3
InChIKeyQJSBUHWPDLPJBV-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.33
Rot. Bonds5

About 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one

4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one (PubChem CID 18338972) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
PubChem CID18338972
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
SMILESCSCCC(O)C(C)C(C)=O
InChIInChI=1S/C8H16O2S/c1-6(7(2)9)8(10)4-5-11-3/h6,8,10H,4-5H2,1-3H3
InChIKeyQJSBUHWPDLPJBV-UHFFFAOYSA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one (CID 18338972) is 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one is CSCCC(O)C(C)C(C)=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
The InChIKey is QJSBUHWPDLPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6(7(2)9)8(10)4-5-11-3/h6,8,10H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one has a molecular weight of 176.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one is sourced from PubChem (CID 18338972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).