5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one

C7H14O2S — CID 122498249

IUPAC5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one
SMILESCSC(O)C(C)CC(C)=O
InChIInChI=1S/C7H14O2S/c1-5(4-6(2)8)7(9)10-3/h5,7,9H,4H2,1-3H3
InChIKeyKIVCPJHKIJJWFL-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.28
Rot. Bonds4

About 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one

5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one (PubChem CID 122498249) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one
PubChem CID122498249
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one
SMILESCSC(O)C(C)CC(C)=O
InChIInChI=1S/C7H14O2S/c1-5(4-6(2)8)7(9)10-3/h5,7,9H,4H2,1-3H3
InChIKeyKIVCPJHKIJJWFL-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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Related Compounds

3-(2-Hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one
CID 103344030
4-(Hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one
CID 57081384
5-Hydroxy-4,5-bis(methylsulfanyl)pentan-2-one
CID 89878779
Ethanone, 1-[tetrahydro-3-(hydroxymethyl)-2-thienyl]-
CID 45086171
4-(2-Hydroxyethyl)thiolan-3-one
CID 83191622
4-(2-Hydroxypropyl)thiolan-3-one
CID 83196055
1-Hydroxy-4-methyl-1-methylsulfanylpentan-2-one
CID 91618420
3-(2-Hydroxyethyl)-6-methylsulfanylhexan-2-one
CID 103343839
3-(2-Ethylsulfanylethyl)-5-hydroxypentan-2-one
CID 103343875
6-Ethylsulfanyl-3-(2-hydroxyethyl)hexan-2-one
CID 103343956
3-(2-Hydroxyethyl)-5-methylsulfanylpentan-2-one
CID 103344016
1-(4-Hydroxythiolan-3-yl)propan-2-one
CID 115012609

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one?
The IUPAC name of 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one (CID 122498249) is 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one.
What is the SMILES notation for 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one?
The canonical SMILES for 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one is CSC(O)C(C)CC(C)=O.
What is the InChIKey of 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one?
The InChIKey is KIVCPJHKIJJWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5(4-6(2)8)7(9)10-3/h5,7,9H,4H2,1-3H3.
What are the key properties of 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one?
5-hydroxy-4-methyl-5-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 5-hydroxy-4-methyl-5-methylsulfanylpentan-2-one is sourced from PubChem (CID 122498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).