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(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid

PubChem CID
3137296
Structure
(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid_small.png
(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 575497-40-4
  • (1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid
  • 2-((1,4,5,6-Tetrahydropyrimidin-2-yl)thio)acetic acid
  • 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetic acid
  • BAS 02064024
Molecular Weight
174.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-09
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H10N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-4H2,(H,7,8)(H,9,10)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

OPCOYRFPEJPYGN-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1CNC(=NC1)SCC(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C6H10N2O2S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

575497-40-4

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
174.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
174.04629874 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
174.04629874 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
87Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
181
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS