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
-2.7630 -1.7337 0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -1.5276 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -0.1779 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 1.1808 0.3480 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 1.2099 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 0.7563 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 0.7744 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 0.7895 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5166 -2.3513 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 -1.5577 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 -2.3573 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.1730 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -0.1053 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 1.5593 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 0.4097 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 0.2861 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 0.4981 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 1.1994 -2.6862 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