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
2.6335 -2.8874 1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -1.8315 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -0.9601 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 0.3687 0.2997 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 -0.3940 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 0.2579 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 1.5814 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 2.2471 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 -2.5290 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 -1.1882 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 -2.2500 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 -0.5434 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -1.5120 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.3667 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 -0.1942 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 2.0301 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 1.8298 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 3.2162 -2.0754 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