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
3.6198 0.5595 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -0.1007 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 0.8467 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 0.1136 1.6093 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 -1.2671 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -1.1351 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 0.1522 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 0.3413 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 1.4940 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.0080 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 -0.4241 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 1.0179 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 1.7940 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -2.2056 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 -1.9934 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 1.0016 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 -0.4788 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 1.2919 -0.6026 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