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CID 26946089

PubChem CID
26946089
Structure
CID 26946089_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26946089.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpiperidine

2.1.2 InChI

InChI=1S/C15H21NO2S/c1-12-4-3-9-16(11-12)19(17,18)15-8-7-13-5-2-6-14(13)10-15/h7-8,10,12H,2-6,9,11H2,1H3/t12-/m0/s1

2.1.3 InChIKey

FJHQEXWFDHAVNX-LBPRGKRZSA-N

2.1.4 SMILES

C[C@H]1CCCN(C1)S(=O)(=O)C2=CC3=C(CCC3)C=C2

2.2 Molecular Formula

C15H21NO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.4 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
279.12930009 g/mol
Property Name
Monoisotopic Mass
Property Value
279.12930009 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
414
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