Basic information
- CAS
5875-28-5- Standard SMILES
N#CSCC(N)=O- InChIKey
HULACTSWGYVJQP-UHFFFAOYSA-N- Molecular formula
- C3H4N2OS
- Average molar mass
- 116.14 g/mol
- Monoisotopic mass
- 116.00443393
Names & identifiers
- Preferred name
- 2-Amino-2-oxoethyl thiocyanate
- IUPAC
- (2-amino-2-oxoethyl) thiocyanate
- English name
- Thiocyanic acid carbamoylmethyl ester
- Molecular formula
- C3H4N2OS
- Molecular weight
- 116.14
Names & synonyms
5875-28-5Thiocyanic acid, 2-amino-2-oxoethyl ester2-amino-2-oxoethyl thiocyanateDTXSID70207483RefChem:1062140DTXCID70129974Thiocyanatoacetamide2-ThiocyanatoacetamideCarbamoylmethyl thiocyanateAcetamide, 2-thiocyanato-Thiocyanic acid, carbamoylmethyl esterBRN 1748931
Show more names
Thiocyanic acid carbamoylmethyl ester
thiocyanoacetamide3-03-00-00436 (Beilstein Handbook Reference)Thiocyanic acid, 2-amino-2-oxoethyl ester (9CI)SCHEMBL5369852AKOS006339200
Database identifiers
- CAS
5875-28-5- PubChem CID
- 201382
- DTXSID
DTXSID70207483- Nikkaji
- J48.835F
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 113
Physicochemical properties
- Melting point
- 110 °C · 110 °C
- Boiling point
- 357.3 · 357.3±25.0 °C(Predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Predicted)
- pka
- 14.61 · 14.61±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…