3DMET: B00138

Universal description

 
Entry B00138
Name Dimethyl sulfide; Methyl sulfide; Methyl thioether
Formula C2H6S
Weight 62.019
Canonical SMILES CSC
InChI 1/C2H6S/c1-3-2/h1-2H3
CASRN® 75-18-3
COMPOUND C00580
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 68
ASA (A2) 218.593
VSA (A2) 94.6491
Density 0.913765
Diameter 2
Dipole (debye) 0
Globularity 0.145762
Potential energy (kcal/mol) 3.50715
   angle bend energy 0.29053
   electrostatic energy 2.22045e-16
   non-bond energy 0.271385
   out-of-plane energy 0
   solvation energy -1.67557
   bond stretch-bend energy 0.036873
   torsion energy 2.72312
   Van del Waals energy 0.271385

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry