3DMET: B00138

Universal description

 
Entry B00138
Name dimethyl sulfide; methyl sulfide; methyl thioether
Formula C2H6S
Weight 62.1294
Canonical SMILES CSC
InChI 1/C2H6S/c1-3-2/h1-2H3
KEGG C00580
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 62.136
LogP(o/w) 0.844
SlogP 0.9792
LogS -0.58242
SMR 1.944
TPSA (A2) 0
Number of rings 0
Number of atoms 9
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 8
   Single bonds 8
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 67.875
ASA (A2) 215.168
VSA (A2) 94.6383
Density 0.915448
Diameter 2
Dipole (debye) 0.542826
Globularity 0.147983
Potential energy (kcal/mol) 3.2317
   angle bend energy 0.109481
   electrostatic energy -4.44089e-16
   non-bond energy 0.408265
   out-of-plane energy 0
   solvation energy -1.66983
   bond stretch-bend energy 0.00780144
   torsion energy 2.70048
   Van del Waals energy 0.408265