Basic information
- CAS
53662-42-3- Standard SMILES
Cc1ccccc1-n1[nH]nnc1=S- InChIKey
SGOYHQDJHZXSNP-UHFFFAOYSA-N- Molecular formula
- C8H8N4S
- Average molar mass
- 192.24 g/mol
- Monoisotopic mass
- 192.04696745
Names & identifiers
- Preferred name
- 1-o-Tolyl-1H-tetrazole-5-thiol
- IUPAC
- 1-(2-methylphenyl)-2H-tetrazole-5-thione
- English name
- 1-O-TOLYL-1H-TETRAZOLE-5-THIOL
- Molecular formula
- C8H8N4S
- Molecular weight
- 192.24
Names & synonyms
53662-42-31-o-Tolyl-1H-tetrazole-5-thiol1-(2-methylphenyl)-1H-1,2,3,4-tetrazole-5-thiol1-(2-methylphenyl)-2H-tetrazole-5-thione1-(o-tolyl)-1H-tetrazole-5-thiolMFCD03672724SCHEMBL11638648DTXSID50359191DCA66242SBB038349STK5515531-(o-tolyl)-2H-tetrazole-5-thione
Show more names
5H-Tetrazole-5-thione, 1,2-dihydro-1-(2-methylphenyl)-
AKOS000116307SY1325211-(2-methylphenyl)-1H-tetrazole-5-thiolCS-0219214EN300-034431-(2-methylphenyl)-1,2,3,4-tetraazole-5-thiolZ568890951-(2-Methylphenyl)-1,2-dihydro-5H-tetrazole-5-thione
Database identifiers
- CAS
53662-42-3- PubChem CID
- 950664
- DTXSID
DTXSID50359191
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 121 · 121-123 °C
- Boiling point
- 258.3 · 258.3±33.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- -3.51 · -3.51±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers7 total
北京奥龙飞科技有限公司—
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ENAMINE-CHI[email protected]
UKRORGSYN-BB[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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