Basic information
- CAS
6736-42-1- Standard SMILES
O=C(O)C=Cc1c[nH]c(=S)[nH]1- InChIKey
ZBKFFCZXHBPGFK-UHFFFAOYSA-N- Molecular formula
- C6H6N2O2S
- Average molar mass
- 170.19 g/mol
- Monoisotopic mass
- 170.01499861
Names & identifiers
- Preferred name
- 3-(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)prop-2-enoic acid
- IUPAC
- 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)prop-2-enoic acid
Names & synonyms
6736-42-1AC1NOTCJorb3179728SCHEMBL9129568DTXSID304085153-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)prop-2-enoic acid
Database identifiers
- CAS
6736-42-1- PubChem CID
- 5118788
- DTXSID
DTXSID30408515
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 257
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…