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
-2.9884 -0.5693 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 0.4159 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 0.2949 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 1.3874 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 1.2830 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 0.0948 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -0.9678 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -0.9110 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -0.0448 -0.1731 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 -0.3862 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -1.5460 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 1.3722 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 2.3030 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 2.1408 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 -1.9113 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 -1.8110 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 -1.1445 0.5753 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