Monomers
4-Ethenylbenzene-1-thiol
Identifiers
IUPAC name
4-ethenylbenzenethiol
InchI
InChI=1S/C8H8S/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
InchI Key
KCCWFTFCEHVSTM-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)S
Canonical SMILES
C=CC1=CC=C(C=C1)S
Isomeric SMILES
C=CC1=CC=C(C=C1)S
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H8S
Heavy Atom Count
9
Molecular Weight
136.219
Exact Molecular Weight
136.0347
Valence Electrons
46
Radical Electrons
0
tPSA
0.0
MolLogP
2.6183
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
3.0595 -0.4966 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 0.2380 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 0.1549 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -0.6826 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -0.7260 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 0.0906 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 0.9317 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 0.9808 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.0385 -0.4664 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 -1.2051 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 -0.4401 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 0.9222 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -1.3371 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 -1.4177 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 1.5714 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 1.6447 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 -0.2677 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
8 3 1 0
1 10 1 0
1 11 1 0
2 12 1 0
4 13 1 0
5 14 1 0
7 15 1 0
8 16 1 0
9 17 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers