Monomers
2-Buta-1,3-dienylsulfanylethanol
Identifiers
IUPAC name
2-buta-1,3-dienylsulfanylethanol
InchI
InChI=1S/C6H10OS/c1-2-3-5-8-6-4-7/h2-3,5,7H,1,4,6H2
InchI Key
NDEADNNLCSBJDD-UHFFFAOYSA-N
SMILES
OCCSC=CC=C
Canonical SMILES
C=CC=CSCCO
Isomeric SMILES
C=CC=CSCCO
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H10OS
Heavy Atom Count
8
Molecular Weight
130.212
Exact Molecular Weight
130.0452
Valence Electrons
46
Radical Electrons
0
tPSA
20.23
MolLogP
1.4116
H Bond Acceptors
2
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
18 17 0 0 0 0 0 0 0 0999 V2000
-3.9084 0.1224 0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 0.1251 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 0.2138 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 0.2106 -1.7781 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 0.3158 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -0.1357 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 -0.0375 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4514 -0.4881 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 -0.2784 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 -0.8051 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 0.9624 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 -0.6095 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 1.1911 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 0.7611 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 -0.5761 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 0.3983 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 -0.4382 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 -0.9318 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 2 3
1 9 1 0
2 10 1 0
2 11 1 0
3 12 1 0
3 13 1 0
5 14 1 0
6 15 1 0
7 16 1 0
8 17 1 0
8 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers