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
3.4131 -1.0526 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8790 -0.1098 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 0.4465 1.1004 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 0.3612 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -0.0688 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -0.0110 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9813 0.4743 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 0.6857 1.6662 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 0.6340 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 0.3114 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -0.1680 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6899 -0.3371 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -1.3881 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -1.5034 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8365 0.3589 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 1.0538 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 1.0106 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 0.4433 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 -0.4243 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 -0.7166 -2.0534 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