1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, 1,3-dimethyl ester
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Basic information
- CAS
72076-51-8- Standard SMILES
COC(=O)c1cc(C(=O)OC)cc(-n2[nH]nnc2=S)c1- InChIKey
HNTWSFNGBSQWMC-UHFFFAOYSA-N- Molecular formula
- C11H10N4O4S
- Average molar mass
- 294.29 g/mol
- Monoisotopic mass
- 294.04227599
Names & identifiers
- Preferred name
- 1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, 1,3-dimethyl ester
- IUPAC
- dimethyl 5-(5-sulfanylidene-2H-tetrazol-1-yl)benzene-1,3-dicarboxylate
- English name
- 5-[(2,5-Dihydro-5-thioxo-1H-tetrazol)-1-yl]-1,3-benzenedicarboxylic acid dimethyl ester
- Molecular formula
- C11H10N4O4S
- Molecular weight
- 294.29
Names & synonyms
1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, dimethyl ester1-(3,5-Bis(methoxycarbonyl)phenyl)-5-mercapto-1H-tetrazole1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, 1,3-dimethyl esterRefChem:412936Dimethyl 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)isophthalate72076-51-8DTXSID5072484HNTWSFNGBSQWMC-UHFFFAOYSA-NDimethyl 5-(5-sulfanyl-1H-tetrazol-1-yl)benzene-1,3-dicarboxylate5-[(2,5-Dihydro-5-thioxo-1H-tetrazol)-1-yl]-1,3-benzenedicarboxylic acid dimethyl ester
Database identifiers
- CAS
72076-51-8- PubChem CID
- 3085694
- DTXSID
DTXSID5072484- Nikkaji
- J447.030C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- EPA Substance Registry System
- 5 · Dimethyl 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)isophthalate (72076-51-8)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, 1,3-dimethyl ester: INACTIVE
Related reactions
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Compound notes
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