CID 28576556
PubChem CID
28576556
Structure
Molecular Formula
Status
Non-live
Molecular Weight
212.38 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(5-ethylthiophen-2-yl)methyl-(3-methylbutyl)azanium
InChI=1S/C12H21NS/c1-4-11-5-6-12(14-11)9-13-8-7-10(2)3/h5-6,10,13H,4,7-9H2,1-3H3/p+1
VOVQFACRKUTULK-UHFFFAOYSA-O
CCC1=CC=C(S1)C[NH2+]CCC(C)C
C12H22NS+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
212.38 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
212.14729588 g/mol
Property Name
Monoisotopic Mass
Property Value
212.14729588 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
147
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS