2-[[4,6-Bis(carboxymethylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
Basic information
- CAS
68322-95-2- Standard SMILES
O=C(O)CSc1nc(SCC(=O)O)nc(SCC(=O)O)n1- InChIKey
VXNGOCHAONEDDA-UHFFFAOYSA-N- Molecular formula
- C9H9N3O6S3
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 350.96534854
Names & identifiers
- Preferred name
- 2-[[4,6-Bis(carboxymethylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
- IUPAC
- 2-[[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
Names & synonyms
68322-95-22,2',2''-(1,3,5-triazine-2,4,6-triyltrisulfanediyl)triacetic acidNSC78395NCIOpen2_008673DTXSID80987860NSC-783952-[[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acidDS-0127642,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid
Database identifiers
- CAS
68322-95-2- PubChem CID
- 254271
- DTXSID
DTXSID80987860- Nikkaji
- J2.981.736G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 330
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Compound notes
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