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
-3.0392 -0.1628 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 0.5350 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 0.2289 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.0256 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.7551 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -0.3145 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 -1.1132 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 -0.8476 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 -0.7358 -0.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 -1.0401 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 0.1035 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 1.4118 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 1.8864 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 1.3881 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -1.9817 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 -1.4935 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 0.3548 0.0295 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