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
-3.0171 0.3004 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -0.1509 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -0.2836 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 0.0743 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -0.0469 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -0.5338 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 -0.9081 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -0.7786 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -0.6994 1.1178 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 0.6325 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 0.3629 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 -0.4500 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 0.4666 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 0.2517 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 -1.2929 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 -1.0495 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 -0.7199 0.0539 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