1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one

C8H16O2S — CID 90971443

IUPAC1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one
SMILESCSC(CO)C(=O)CC(C)C
InChIInChI=1S/C8H16O2S/c1-6(2)4-7(10)8(5-9)11-3/h6,8-9H,4-5H2,1-3H3
InChIKeyWIBIEEYYUXJKEZ-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.33
Rot. Bonds5

About 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one

1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one (PubChem CID 90971443) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one.

Molecular Properties

Compound Name1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one
PubChem CID90971443
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one
SMILESCSC(CO)C(=O)CC(C)C
InChIInChI=1S/C8H16O2S/c1-6(2)4-7(10)8(5-9)11-3/h6,8-9H,4-5H2,1-3H3
InChIKeyWIBIEEYYUXJKEZ-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 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one?
The IUPAC name of 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one (CID 90971443) is 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one.
What is the SMILES notation for 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one?
The canonical SMILES for 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one is CSC(CO)C(=O)CC(C)C.
What is the InChIKey of 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one?
The InChIKey is WIBIEEYYUXJKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6(2)4-7(10)8(5-9)11-3/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one?
1-hydroxy-5-methyl-2-methylsulfanylhexan-3-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 1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one is sourced from PubChem (CID 90971443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).