2-(3-Cyano-6-(3-pyridyl)-2-pyridylthio)acetic acid
PubChem CID
845584
Structure
Molecular Formula
Synonyms
- 118947-63-0
- 2-(3-cyano-6-(3-pyridyl)-2-pyridylthio)acetic acid
- 2-(3-cyano-6-pyridin-3-ylpyridin-2-yl)sulfanylacetic acid
- 2-((5-Cyano-[2,3'-bipyridin]-6-yl)thio)acetic acid
- 2-({5-cyano-[2,3'-bipyridine]-6-yl}sulfanyl)acetic acid
Molecular Weight
271.30 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-09
- Modify:2025-01-18
Chemical Structure Depiction
2-(3-cyano-6-pyridin-3-ylpyridin-2-yl)sulfanylacetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C13H9N3O2S/c14-6-9-3-4-11(10-2-1-5-15-7-10)16-13(9)19-8-12(17)18/h1-5,7H,8H2,(H,17,18)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
JUNQVDMVIPCWQV-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC(=CN=C1)C2=NC(=C(C=C2)C#N)SCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H9N3O2S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 118947-63-0
- 2-(3-cyano-6-(3-pyridyl)-2-pyridylthio)acetic acid
- 2-(3-cyano-6-pyridin-3-ylpyridin-2-yl)sulfanylacetic acid
- 2-((5-Cyano-[2,3'-bipyridin]-6-yl)thio)acetic acid
- 2-({5-cyano-[2,3'-bipyridine]-6-yl}sulfanyl)acetic acid
- ChemDiv3_006875
- SCHEMBL14596769
- HMS1492I11
- STK788555
- AKOS000668336
- CCG-118705
- SS-0940
- IDI1_024785
- CS-0329379
- AM-807/25050024
- [(3-cyano-6,3'-bipyridin-2-yl)sulfanyl]acetic acid
- [(5-cyano-2,3'-bipyridin-6-yl)sulfanyl]acetic acid
- BRD-K08559028-001-01-8
- 2-({5-cyano-[2,3'-bipyridine]-6-yl}sulfanyl)aceticacid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
271.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
271.04154771 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
271.04154771 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
368
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JUNQVDMVIPCWQV-UHFFFAOYSA-N
- SpectraBase2-((5-cyano-[2,3'-bipyridin]-6-yl)thio)acetic acidhttps://spectrabase.com/spectrum/18XRQmei4S1
- PubChem
- PATENTSCOPE (WIPO)SID 402447281https://pubchem.ncbi.nlm.nih.gov/substance/402447281
CONTENTS