Monomers
2-(Ethenylthio)-1H-benzimidazole
Identifiers
IUPAC name
2-ethenylsulfanyl-1H-benzimidazole
InchI
InChI=1S/C9H8N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2,(H,10,11)
InchI Key
XBLYMBSCQKOCPJ-UHFFFAOYSA-N
SMILES
C=CSc1nc2c([nH]1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2N1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2N1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H8N2S
Heavy Atom Count
12
Molecular Weight
176.244
Exact Molecular Weight
176.0408
Valence Electrons
60
Radical Electrons
0
tPSA
28.68
MolLogP
2.7985
H Bond Acceptors
2
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
2
MOL File
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
4.0251 0.8381 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -0.3698 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 -0.5554 -0.9774 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -0.2367 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 0.9207 -0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 0.6683 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 -0.6837 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 -1.2259 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -1.2540 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -0.4587 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 0.8910 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 1.4874 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 1.7457 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 0.9168 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 -1.2610 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -2.2427 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -2.3301 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3009 -0.8893 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 1.5094 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 2.5297 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
8 4 1 0
12 6 1 0
1 13 1 0
1 14 1 0
2 15 1 0
8 16 1 0
9 17 1 0
10 18 1 0
11 19 1 0
12 20 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers