2-Mercapto-4,6-dimethylnicotinic acid
Basic information
- CAS
54364-30-6- Standard SMILES
Cc1cc(C)c(C(=O)O)c(=S)[nH]1- InChIKey
ZBGCJKMWDWJDAE-UHFFFAOYSA-N- Molecular formula
- C8H9NO2S
- Average molar mass
- 183.23 g/mol
- Monoisotopic mass
- 183.0353997
Names & identifiers
- Preferred name
- 2-Mercapto-4,6-dimethylnicotinic acid
- IUPAC
- 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
- English name
- 2-Mercapto-4,6-dimethylnicotinic acid
- Molecular formula
- C8H9NO2S
- Molecular weight
- 183.23
Names & synonyms
54364-30-62-mercapto-4,6-dimethylnicotinic acid4,6-dimethyl-2-sulfanylpyridine-3-carboxylic acid4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxylic Acid2-MERCAPTO-4,6-DIMETHYLNICOTINICACIDHMS1784E05SCHEMBL11732815DTXSID60427875ECA36430AKOS009028995NCGC00663446-01CS-0234663
Show more names
3-Pyridinecarboxylic acid, 1,2-dihydro-4,6-dimethyl-2-thioxo-
EN300-145314,6-dimethyl-2-thioxo-1H-pyridine-3-carboxylic acidF2113-01144,6-Dimethyl-2-sulfanylidene-1,2-dihydropyridine-3-carboxylic acid
Database identifiers
- CAS
54364-30-6- PubChem CID
- 7130869
- DTXSID
DTXSID60427875
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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