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
-1.3537 -0.2416 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 0.5990 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 0.1895 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 -0.4411 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -0.5073 0.2785 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -1.2739 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 0.0451 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 1.6301 0.1957 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