An official website of the United States government

CID 51861347

PubChem CID
51861347
Structure
CID 51861347_small.png
Molecular Formula
Status
Non-live
Molecular Weight
292.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51861347.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one

2.1.2 InChI

InChI=1S/C14H16N2OS2/c17-13-12(7-3-4-8-15-13)19-14-16-11-6-2-1-5-10(11)9-18-14/h1-2,5-6,12H,3-4,7-9H2,(H,15,17)/t12-/m0/s1

2.1.3 InChIKey

CSQRUSVHLZUUKB-LBPRGKRZSA-N

2.1.4 SMILES

C1CCNC(=O)[C@H](C1)SC2=NC3=CC=CC=C3CS2

2.2 Molecular Formula

C14H16N2OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
292.4 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
292.07040549 g/mol
Property Name
Monoisotopic Mass
Property Value
292.07040549 g/mol
Property Name
Topological Polar Surface Area
Property Value
92.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
372
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