Basic information
- CAS
1006483-05-1- Standard SMILES
Cc1c(CSCC(=O)O)cnn1C- InChIKey
RKIMLZNLWQIXMW-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2S
- Average molar mass
- 200.26 g/mol
- Monoisotopic mass
- 200.0619488
Names & identifiers
- Preferred name
- 2-[[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]thio]acetic acid
- IUPAC
- 2-[(1,5-dimethylpyrazol-4-yl)methylsulfanyl]acetic acid
Names & synonyms
2-[[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]thio]acetic acidDTXSID8011981411006483-05-1{[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]sulfanyl}acetic acid
Database identifiers
- CAS
1006483-05-1- PubChem CID
- 19620802
- DTXSID
DTXSID801198141
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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