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
2.0419 -0.5696 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 -0.3727 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 -1.6772 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -1.9260 0.2872 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 -0.6138 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 0.1281 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 1.1748 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 1.9555 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 0.2368 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -0.1213 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 0.4568 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -1.5362 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6077 -2.5121 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -0.4560 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 -0.0542 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 1.3358 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 2.7200 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 1.8313 0.6353 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