Basic information
- CAS
101670-64-8- Standard SMILES
C=CC(Cl)N=C=S- InChIKey
IBJTXFMZFGUXGV-UHFFFAOYSA-N- Molecular formula
- C4H4ClNS
- Average molar mass
- 133.6 g/mol
- Monoisotopic mass
- 132.975298
Names & identifiers
- Preferred name
- Isothiocyanic acid, 1-chloroallyl ester
- IUPAC
- 3-chloro-3-isothiocyanatoprop-1-ene
Names & synonyms
101670-64-8ISOTHIOCYANIC ACID, 1-CHLOROALLYL ESTERRefChem:10878481-Chloroallyl isothiocyanate3-chloro-3-isothiocyanatoprop-1-eneSCHEMBL27986764DTXSID409064711-Propene, 3-chloro-3-isothiocyanato-
Database identifiers
- CAS
101670-64-8- PubChem CID
- 58709
- DTXSID
DTXSID40906471- Nikkaji
- J94.702D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 106
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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