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CID 47143197

PubChem CID
47143197
Structure
CID 47143197_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.35 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47143197.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C12H18N2O3S/c1-9-4-5-10(14(9)3)11(15)13-12(2)6-7-18(16,17)8-12/h4-5H,6-8H2,1-3H3,(H,13,15)

2.1.3 InChIKey

MTAZEHGNPUJJMF-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(N1C)C(=O)NC2(CCS(=O)(=O)C2)C

2.2 Molecular Formula

C12H18N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.35 g/mol
Property Name
XLogP3-AA
Property Value
0.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
270.10381361 g/mol
Property Name
Monoisotopic Mass
Property Value
270.10381361 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
443
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
1
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