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
-3.9718 0.8615 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -0.3731 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -0.3595 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 0.3688 -0.5201 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 0.3208 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 0.1768 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 0.1340 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -0.0078 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 1.4950 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -1.0111 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 -0.8507 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 -1.4338 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 0.0957 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 0.4147 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 0.0866 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 0.2257 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 -0.1074 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -0.0360 0.0451 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