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CID 2207977

PubChem CID
2207977
Structure
CID 2207977_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
268.3 g/mol
Dates
  • Create:
    2005-07-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2207977.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methylsulfanylphenyl)-1H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)

2.1.3 InChIKey

RINHPBSTNZTFJF-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CSC1=CC=C(C=C1)C2=NC(=O)C3=CC=CC=C3N2

2.2 Molecular Formula

C15H12N2OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.3 g/mol
Property Name
XLogP3
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
268.06703418 g/mol
Property Name
Monoisotopic Mass
Property Value
268.06703418 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.8A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
374
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

5 Information Sources

CONTENTS