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
Resources
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
3.8986 0.1853 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 -1.0372 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 -1.4169 -1.2946 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 -0.8001 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -0.9209 -1.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 -0.3332 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 0.1439 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -0.1621 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 0.7974 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 0.9672 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 0.4750 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 -0.1758 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 0.9840 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 0.4471 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 -1.8252 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 1.1721 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 1.4721 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 0.5878 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 -0.5607 -1.9118 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