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
Resources
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
0.1359 -1.2993 3.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -1.4362 2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 -0.0128 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -0.0980 0.0433 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 -0.8529 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 -0.1013 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 1.3139 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 2.1223 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -0.8952 3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 -1.9136 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -2.0227 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 0.4602 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 0.5378 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 -1.9228 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 -0.5535 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 1.7264 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 3.1688 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9998 1.7791 -2.6626 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