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CID 60749829

PubChem CID
60749829
Structure
CID 60749829_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.18 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60749829.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(5-bromothiophen-2-yl)methyl]-2-cyclopropylacetamide

2.1.2 InChI

InChI=1S/C10H12BrNOS/c11-9-4-3-8(14-9)6-12-10(13)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,12,13)

2.1.3 InChIKey

BBDMYEQQUDHKOA-UHFFFAOYSA-N

2.1.4 SMILES

C1CC1CC(=O)NCC2=CC=C(S2)Br

2.2 Molecular Formula

C10H12BrNOS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.18 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
4
Property Name
Exact Mass
Property Value
272.98230 g/mol
Property Name
Monoisotopic Mass
Property Value
272.98230 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
220
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