1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one

C7H14O2S — CID 91618420

IUPAC1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one
SMILESCSC(O)C(=O)CC(C)C
InChIInChI=1S/C7H14O2S/c1-5(2)4-6(8)7(9)10-3/h5,7,9H,4H2,1-3H3
InChIKeyYTTKVLSOKBNKSK-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.28
Rot. Bonds4

About 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one

1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one (PubChem CID 91618420) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one
PubChem CID91618420
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one
SMILESCSC(O)C(=O)CC(C)C
InChIInChI=1S/C7H14O2S/c1-5(2)4-6(8)7(9)10-3/h5,7,9H,4H2,1-3H3
InChIKeyYTTKVLSOKBNKSK-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one?
The IUPAC name of 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one (CID 91618420) is 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one.
What is the SMILES notation for 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one?
The canonical SMILES for 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one is CSC(O)C(=O)CC(C)C.
What is the InChIKey of 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one?
The InChIKey is YTTKVLSOKBNKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5(2)4-6(8)7(9)10-3/h5,7,9H,4H2,1-3H3.
What are the key properties of 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one?
1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-1-methylsulfanylpentan-2-one is sourced from PubChem (CID 91618420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).