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CID 44237161

PubChem CID
44237161
Structure
CID 44237161_small.png
Molecular Formula
Status
Non-live
Molecular Weight
280.4 g/mol
Dates
  • Create:
    2009-10-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44237161.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-3-[(Z)-N-hydroxy-C-(5-methylsulfanylpentyl)carbonimidoyl]sulfanylpropanoic acid

2.1.2 InChI

InChI=1S/C10H20N2O3S2/c1-16-6-4-2-3-5-9(12-15)17-7-8(11)10(13)14/h8,15H,2-7,11H2,1H3,(H,13,14)/b12-9-

2.1.3 InChIKey

ZCCQXWKOMFKYNA-XFXZXTDPSA-N

2.1.4 SMILES

CSCCCCC/C(=N/O)/SCC(C(=O)O)N

2.2 Molecular Formula

C10H20N2O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
280.4 g/mol
Property Name
XLogP3-AA
Property Value
-1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
280.09153485 g/mol
Property Name
Monoisotopic Mass
Property Value
280.09153485 g/mol
Property Name
Topological Polar Surface Area
Property Value
147 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
250
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
1
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