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CID 28669289

PubChem CID
28669289
Structure
CID 28669289_small.png
Molecular Formula
Status
Non-live
Molecular Weight
198.35 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28669289.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-methylpentyl]-(thiophen-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C11H19NS/c1-3-5-10(2)8-12-9-11-6-4-7-13-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3/p+1/t10-/m1/s1

2.1.3 InChIKey

GSSLLTZQHJDCIL-SNVBAGLBSA-O

2.1.4 SMILES

CCC[C@@H](C)C[NH2+]CC1=CC=CS1

2.2 Molecular Formula

C11H20NS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
198.35 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
198.13164582 g/mol
Property Name
Monoisotopic Mass
Property Value
198.13164582 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
127
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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

5 Information Sources

CONTENTS