Monomers
2-Ethenylsulfanyl-1,3-benzothiazole
Identifiers
IUPAC name
2-ethenylsulfanyl-1,3-benzothiazole
InchI
InChI=1S/C9H7NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2
InchI Key
UBPTXCHOFYAPNG-UHFFFAOYSA-N
SMILES
C=CSc1nc2c(s1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2S1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2S1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H7NS2
Heavy Atom Count
12
Molecular Weight
193.296
Exact Molecular Weight
193.002
Valence Electrons
60
Radical Electrons
0
tPSA
12.89
MolLogP
3.5319
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
2
MOL File
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
4.2214 -0.6583 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 -0.2451 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 1.2552 0.8591 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 0.8587 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4488 0.8278 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 0.4849 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 0.1239 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 0.2948 1.9247 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -0.2710 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 -0.3058 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 0.0632 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 0.4516 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 -0.1107 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -1.5639 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -0.8187 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -0.5415 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -0.6003 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 0.0408 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 0.7143 -2.4110 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
9 16 1 0
10 17 1 0
11 18 1 0
12 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers