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
-3.8438 -0.4601 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 -0.4149 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -0.0072 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 0.0549 1.8280 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 0.5523 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 0.0738 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 0.4888 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 0.0004 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -0.9972 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 -1.3598 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 0.4135 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6353 1.0011 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -0.7588 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5507 1.2481 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.6347 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 1.1876 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 0.3076 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 -0.6952 -1.8730 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