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
3.1823 0.0422 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 0.5195 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -0.7340 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -1.4764 -0.4483 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -0.2876 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -0.5536 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 0.4472 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 0.2234 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 0.6931 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 1.1330 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 1.0365 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -0.4121 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -1.4325 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 0.6731 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -1.5111 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 1.4226 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 0.9591 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 -0.7423 0.9543 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