Monomers
Isothiocyanatoethene
Identifiers
IUPAC name
isothiocyanatoethene
InchI
InChI=1S/C3H3NS/c1-2-4-3-5/h2H,1H2
InchI Key
VJCLZQUHGQSTMZ-UHFFFAOYSA-N
SMILES
C=CN=C=S
Canonical SMILES
C=CN=C=S
Isomeric SMILES
C=CN=C=S
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C3H3NS
Heavy Atom Count
5
Molecular Weight
85.131
Exact Molecular Weight
84.9986
Valence Electrons
26
Radical Electrons
0
tPSA
12.36
MolLogP
1.2327
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-1.4703 0.1450 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -0.2450 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -0.6326 -0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 0.0639 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 0.3157 0.1338 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 0.4345 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 0.2012 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -0.2827 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 2 0
1 6 1 0
1 7 1 0
2 8 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers