4-(METHYLTHIO)-2-OXOBUTANOIC ACID

Relevant Data

Food Additives Approved by WHO:

SODIUM 4-(METHYLTHIO)-2-OXOBUTANOATE [show]

General Information

Mainterm	4-(METHYLTHIO)-2-OXOBUTANOIC ACID
FEMA Number	3881
CAS Reg.No.(or other ID)	51828-97-8
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23696623
IUPAC Name	sodium;4-methylsulfanyl-2-oxobutanoate
InChI	InChI=1S/C5H8O3S.Na/c1-9-3-2-4(6)5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
InChI Key	IFSCKRWNXKWTLR-UHFFFAOYSA-M
Canonical SMILES	CSCCC(=O)C(=O)[O-].[Na+]
Molecular Formula	C5H7NaO3S
Wikipedia	sodium 4-(methylthio)-2-oxobutanoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	170.158
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	126.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M C B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A C A S E w A C C C A A A A A g I A I C Q C A I A A A A A A B A A A A F A A A A A A B A g A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	82.5
Monoisotopic Mass	170.001
Exact Mass	170.001
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Thia fatty acids
Alternative Parents	Short-chain keto acids and derivatives Alpha-keto acids and derivatives Organic oxides Ketones Organic cations Hydrocarbon derivatives Dialkylthioethers Monocarboxylic acids and derivatives Organic sodium salts Carboxylic acids Sulfenyl compounds Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Short-chain keto acid - Thia fatty acid - Alpha-keto acid - Keto acid - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organooxygen compound - Carbonyl group - Organosulfur compound - Organic sodium salt - Organic salt - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

From ClassyFire