4-ethylsulfanyl-4-methyl-3-oxopentanoic acid

C8H14O3S — CID 88808767

IUPAC4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
SMILESCCSC(C)(C)C(=O)CC(=O)O
InChIInChI=1S/C8H14O3S/c1-4-12-8(2,3)6(9)5-7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeyFMICFNCYZUAWPK-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.56
Rot. Bonds5

About 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid

4-ethylsulfanyl-4-methyl-3-oxopentanoic acid (PubChem CID 88808767) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
PubChem CID88808767
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
SMILESCCSC(C)(C)C(=O)CC(=O)O
InChIInChI=1S/C8H14O3S/c1-4-12-8(2,3)6(9)5-7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeyFMICFNCYZUAWPK-UHFFFAOYSA-N
XLogP1.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393
2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
3-oxo-4,4-bis(sulfanyl)pentanoic acid
CID 150880195
4,4-dimethyl-3-oxopentanoic acid;nitrous acid
CID 174583020
3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid
CID 19706190
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
propanoic acid;hydrate
CID 57432895
methanol;propanedioic acid
CID 87156965
propanedioic acid;hydrate;dihydrochloride
CID 173455263
2-(carboxyamino)pentan-2-ylcarbamic acid
CID 174501880
lithium;2,2-dimethylbutane;propanedioic acid
CID 158478017

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid?
The IUPAC name of 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid (CID 88808767) is 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid?
The canonical SMILES for 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid is CCSC(C)(C)C(=O)CC(=O)O.
What is the InChIKey of 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid?
The InChIKey is FMICFNCYZUAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-4-12-8(2,3)6(9)5-7(10)11/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid?
4-ethylsulfanyl-4-methyl-3-oxopentanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-4-methyl-3-oxopentanoic acid is sourced from PubChem (CID 88808767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).