Basic information
- CAS
13821-57-3- Standard SMILES
O=C(O)CSCCCCSCC(=O)O- InChIKey
YYQVDRBXQVJUHE-UHFFFAOYSA-N- Molecular formula
- C8H14O4S2
- Average molar mass
- 238.3 g/mol
- Monoisotopic mass
- 238.03335127
Names & identifiers
- Preferred name
- ((4-((Carboxymethyl)thio)butyl)thio)acetic acid
- IUPAC
- 2-[4-(carboxymethylsulfanyl)butylsulfanyl]acetic acid
- English name
- NSC75593
- Molecular formula
- C8H14O4S2
- Molecular weight
- 238.32
Names & synonyms
13821-57-3((4-((Carboxymethyl)thio)butyl)thio)acetic acidZ7ZJS05M5CUNII-Z7ZJS05M5CNSC 75593NSC-75593DTXSID40160536ACETIC ACID, (TETRAMETHYLENEDITHIO)DI-Acetic acid, 2,2'-[1,4-butanediylbis(thio)]bis-2,2'-(1,4-BUTANEDIYLBIS(THIO))BIS(ACETIC ACID)ACETIC ACID, 2,2'-(1,4-BUTANEDIYLBIS(THIO))BIS-RefChem:67099
Show more names
YYQVDRBXQVJUHE-UHFFFAOYSA-N1,4-BUTANEBIS-(THIOGLYCOLLIC ACID)
DTXCID70830272-[4-(carboxymethylsulfanyl)butylsulfanyl]acetic acidNSC755932,2'-(Butane-1,4-diylbis(sulfanediyl))diacetic acid2,2'-[Butane-1,4-diylbis(sulfanediyl)]diacetic acid1,4-BIS(CARBOXYMETHYL-MERCAPTO)BUTANENCIOpen2_004693SCHEMBL8666564
Database identifiers
- CAS
13821-57-3- PubChem CID
- 253124
- DTXSID
DTXSID40160536- UNII
- Z7ZJS05M5C
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Melting point
- 122 °C · 122 °C(Solv: water (7732-18-5))
- Boiling point
- 441.3 · 441.3±40.0 °C(Predicted)
- Density
- 1.34 · 1.340±0.06 g/cm3(Predicted)
- pka
- 3.54 · 3.54±0.10(Predicted)
- FDA UNII
- 7 ZJS05M5C · Z7ZJS05M5C
Chemistry & industry
Suppliers3 total
HONEST JOY HOLDINGS LIMITED[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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