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CID 35726962

PubChem CID
35726962
Structure
CID 35726962_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 35726962.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-4-(4-methoxyphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

2.1.2 InChI

InChI=1S/C17H16N2OS/c1-20-12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)19-17(21)14(16)10-18/h6-9,14H,2-5H2,1H3/t14-/m0/s1

2.1.3 InChIKey

UZCGWAOEVJXPRJ-AWEZNQCLSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)C2=C3CCCCC3=NC(=S)[C@H]2C#N

2.2 Molecular Formula

C17H16N2OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.4 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
296.09833431 g/mol
Property Name
Monoisotopic Mass
Property Value
296.09833431 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
546
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