3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid

C21H28N2O2S2 — CID 89263847

IUPAC3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid
SMILESCCCCCCCCC(S)(c1ccccn1)C(Sc1ccccn1)C(=O)O
InChIInChI=1S/C21H28N2O2S2/c1-2-3-4-5-6-9-14-21(26,17-12-7-10-15-22-17)19(20(24)25)27-18-13-8-11-16-23-18/h7-8,10-13,15-16,19,26H,2-6,9,14H2,1H3,(H,24,25)
InChIKeyMKFMUFWBCSIIMD-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.60
Rot. Bonds12

About 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid

3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid (PubChem CID 89263847) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid.

Molecular Properties

Compound Name3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid
PubChem CID89263847
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid
SMILESCCCCCCCCC(S)(c1ccccn1)C(Sc1ccccn1)C(=O)O
InChIInChI=1S/C21H28N2O2S2/c1-2-3-4-5-6-9-14-21(26,17-12-7-10-15-22-17)19(20(24)25)27-18-13-8-11-16-23-18/h7-8,10-13,15-16,19,26H,2-6,9,14H2,1H3,(H,24,25)
InChIKeyMKFMUFWBCSIIMD-UHFFFAOYSA-N
XLogP5.60
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-pyridin-2-yldecan-3-ol
CID 21415641
6-pyridin-2-ylundecan-6-ol
CID 21415651
S-pyridin-2-yl octanethioate
CID 13265438
N-butyl-2-pyridin-2-ylsulfanylpentanamide
CID 14921565
2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid
CID 114987627
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide
CID 88847352
2-pyridin-2-ylsulfanylbutanamide
CID 21127936
2-(pyridin-2-yldisulfanyl)pentanoic acid
CID 87433027
2-pyridin-2-ylsulfanyl-N-tetradecylacetamide
CID 2802554
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid?
The IUPAC name of 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid (CID 89263847) is 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid.
What is the SMILES notation for 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid?
The canonical SMILES for 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid is CCCCCCCCC(S)(c1ccccn1)C(Sc1ccccn1)C(=O)O.
What is the InChIKey of 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid?
The InChIKey is MKFMUFWBCSIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-2-3-4-5-6-9-14-21(26,17-12-7-10-15-22-17)19(20(24)25)27-18-13-8-11-16-23-18/h7-8,10-13,15-16,19,26H,2-6,9,14H2,1H3,(H,24,25).
What are the key properties of 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid?
3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid has a molecular weight of 404.60 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-2-pyridin-2-ylsulfanyl-3-sulfanylundecanoic acid is sourced from PubChem (CID 89263847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).