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
-3.0365 -0.3753 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 0.5615 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 0.2984 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9177 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 -1.1343 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -0.1633 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 1.0655 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 1.2814 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -0.4650 -0.7460 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -1.3763 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 -0.0782 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 1.5665 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -1.7327 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -2.1064 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 1.8446 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 2.2551 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 -0.5237 0.4997 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