5-{[(2-Cyanoethyl)sulfanyl]methyl}-2-furoic acid
Basic information
- CAS
90564-11-7- Standard SMILES
N#CCCSCc1ccc(C(=O)O)o1- InChIKey
KXHJJUBTIZNZRR-UHFFFAOYSA-N- Molecular formula
- C9H9NO3S
- Average molar mass
- 211.24 g/mol
- Monoisotopic mass
- 211.03031432
Names & identifiers
- Preferred name
- 5-{[(2-Cyanoethyl)sulfanyl]methyl}-2-furoic acid
- IUPAC
- 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid
- English name
- 5-(2-Cyano-ethylsulfanylmethyl)-furan-2-carboxylic acid
- Molecular formula
- C9H9NO3S
- Molecular weight
- 211.24
Names & synonyms
90564-11-75-(((2-Cyanoethyl)thio)methyl)furan-2-carboxylic acid5-{[(2-cyanoethyl)sulfanyl]methyl}-2-furoic acid5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid5-{[(2-cyanoethyl)sulfanyl]methyl}furan-2-carboxylic acid5-{[(2-cyanoethyl)thio]methyl}-2-furoic acidMLS000062490CBKinase1_002573CBKinase1_014973CHEMBL1429287DTXSID10366922KXHJJUBTIZNZRR-UHFFFAOYSA-N
Show more names
5-([(2-CYANOETHYL)SULFANYL]METHYL)-2-FUROIC ACID5-(2-Cyano-ethylsulfanylmethyl)-furan-2-carboxylic acid2-Furancarboxylic acid, 5-[[(2-cyanoethyl)thio]methyl]-
HMS1687O01HMS2495D19STK770021AKOS000590750SMR000073272ST4076374CS-0321901AL-281/41114486
Database identifiers
- CAS
90564-11-7- PubChem CID
- 2193152
- DTXSID
DTXSID10366922- ChEMBL
CHEMBL1429287
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 126 · 126-127 °C(Solv: ethanol, 10% (64-17-5))
- Boiling point
- 436.6 · 436.6±45.0 °C(Predicted)
- Density
- 1.337 · 1.337±0.06 g/cm3(Predicted)
- pka
- 3.17 · 3.17±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…