Monomers
2-Benzoxazolyl vinyl sulfide
Identifiers
IUPAC name
2-ethenylsulfanyl-1,3-benzoxazole
InchI
InChI=1S/C9H7NOS/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2
InchI Key
PCTCSVIYKNRKRZ-UHFFFAOYSA-N
SMILES
C=CSc1nc2c(o1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2O1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2O1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H7NOS
Heavy Atom Count
12
Molecular Weight
177.228
Exact Molecular Weight
177.0248
Valence Electrons
60
Radical Electrons
0
tPSA
26.03
MolLogP
3.0634
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
4.0492 0.6023 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 0.0092 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 -1.4177 -0.7138 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 -0.9034 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 0.3454 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 0.3414 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -0.9835 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -1.6733 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 -1.3147 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 -0.3601 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 0.9722 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 1.2795 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 0.2024 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 1.4604 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 0.3646 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -2.3343 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 -0.5988 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 1.7033 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 2.3053 0.1187 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