methyl 5-methyl-3-oxo-2-sulfanylhexanoate

C8H14O3S — CID 88782619

IUPACmethyl 5-methyl-3-oxo-2-sulfanylhexanoate
SMILESCOC(=O)C(S)C(=O)CC(C)C
InChIInChI=1S/C8H14O3S/c1-5(2)4-6(9)7(12)8(10)11-3/h5,7,12H,4H2,1-3H3
InChIKeyZLYOXLVJYGPYEL-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.07
Rot. Bonds4

About methyl 5-methyl-3-oxo-2-sulfanylhexanoate

methyl 5-methyl-3-oxo-2-sulfanylhexanoate (PubChem CID 88782619) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 5-methyl-3-oxo-2-sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-3-oxo-2-sulfanylhexanoate
PubChem CID88782619
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 5-methyl-3-oxo-2-sulfanylhexanoate
SMILESCOC(=O)C(S)C(=O)CC(C)C
InChIInChI=1S/C8H14O3S/c1-5(2)4-6(9)7(12)8(10)11-3/h5,7,12H,4H2,1-3H3
InChIKeyZLYOXLVJYGPYEL-UHFFFAOYSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,4-bis(sulfanyl)pentanedioate
CID 59141618
methyl 2-methyl-3-(3-methylbutanoylamino)propanoate
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methyl (5R)-5-amino-2-hydroxy-4-oxohexanoate
CID 174417154
2-methoxy-7-methyloctane-3,5-dione
CID 24987129
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
CID 10845818
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
methyl 2-iodo-2-sulfanylacetate
CID 140524293
1,1-dichloro-4-methylpentan-2-one
CID 5323818
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
2-amino-1-hydroxy-5-methylhexan-3-one
CID 116920589
ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate
CID 89093567

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-oxo-2-sulfanylhexanoate?
The IUPAC name of methyl 5-methyl-3-oxo-2-sulfanylhexanoate (CID 88782619) is methyl 5-methyl-3-oxo-2-sulfanylhexanoate.
What is the SMILES notation for methyl 5-methyl-3-oxo-2-sulfanylhexanoate?
The canonical SMILES for methyl 5-methyl-3-oxo-2-sulfanylhexanoate is COC(=O)C(S)C(=O)CC(C)C.
What is the InChIKey of methyl 5-methyl-3-oxo-2-sulfanylhexanoate?
The InChIKey is ZLYOXLVJYGPYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-5(2)4-6(9)7(12)8(10)11-3/h5,7,12H,4H2,1-3H3.
What are the key properties of methyl 5-methyl-3-oxo-2-sulfanylhexanoate?
methyl 5-methyl-3-oxo-2-sulfanylhexanoate has a molecular weight of 190.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-oxo-2-sulfanylhexanoate is sourced from PubChem (CID 88782619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).