Basic information
- CAS
125605-97-2- Standard SMILES
O=C(O)CC(Sc1n[nH]c(=S)s1)C(=O)O- InChIKey
YUMSRJNRCPVTBZ-UHFFFAOYSA-N- Molecular formula
- C6H6N2O4S3
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 265.94896967
Overview
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]butanedioic acid is an aryl sulfide.
Names & identifiers
- Preferred name
- 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]butanedioic acid
- IUPAC
- 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid
- English name
- 2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)SUCCINIC ACID
- Molecular formula
- C6H6N2O4S3
- Molecular weight
- 266.32
Names & synonyms
125605-97-22-((5-Mercapto-1,3,4-thiadiazol-2-yl)thio)succinic acid2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]butanedioic acidMLS000849827SMR0004558452-(5-sulfanyl-1,3,4-thiadiazol-2-ylthio)butanedioic acid2-[(5-mercapto-1,3,4-thiadiazol-2-yl)thio]succinic acidMaybridge1_0020122-(5-Mercapto-1,3,4-thiadiazol-2-ylsulfanyl) succinic acidOprea1_220511C6H6N2O4S3
Show more names
2-(5-Mercapto-1,3,4-thiadiazol-2-ylsulfanyl)2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)SUCCINIC ACID2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLSULFANYL)SUCCINIC ACID2-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLSULFANYL)SUCCINIC ACID 97%2-((5-Thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)succinic acidButanedioic acid, 2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-2-[(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]butanedioic acid
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 343
Experimental & physicochemical properties
Solubility>39.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 421.9 · 421.9±55.0 °C(Predicted)
- Density
- 1.94 · 1.94±0.1 g/cm3(Predicted)
- pka
- 3.04 · 3.04±0.23(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Usesthiadiazole pharmaceutical intermediate
Suppliers7 total
上海仲因实业有限公司2537653158 16621191650 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
郑州汇聚化工有限公司0371-55900031 18137872243 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Additional notes
DefinitionChEBI: 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]butanedioic acid is an aryl sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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