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
-0.7759 -0.9239 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 0.3750 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 1.0571 0.6395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 0.8020 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 0.7148 0.4036 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -1.4496 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -1.4737 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 0.8984 -0.9991 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