4-(pyridin-2-yltrisulfanyl)butanoic acid

C9H11NO2S3 — CID 164606651

IUPAC4-(pyridin-2-yltrisulfanyl)butanoic acid
SMILESO=C(O)CCCSSSc1ccccn1
InChIInChI=1S/C9H11NO2S3/c11-9(12)5-3-7-13-15-14-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7H2,(H,11,12)
InChIKeyGFKUCRRQYUWXJZ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.33
Rot. Bonds7

About 4-(pyridin-2-yltrisulfanyl)butanoic acid

4-(pyridin-2-yltrisulfanyl)butanoic acid (PubChem CID 164606651) has the molecular formula C9H11NO2S3 and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-(pyridin-2-yltrisulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(pyridin-2-yltrisulfanyl)butanoic acid
PubChem CID164606651
Molecular FormulaC9H11NO2S3
Molecular Weight261.39 g/mol
Exact Mass261.00
IUPAC Name4-(pyridin-2-yltrisulfanyl)butanoic acid
SMILESO=C(O)CCCSSSc1ccccn1
InChIInChI=1S/C9H11NO2S3/c11-9(12)5-3-7-13-15-14-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7H2,(H,11,12)
InChIKeyGFKUCRRQYUWXJZ-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
CID 157222868
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
2-(pyridin-2-ylhexasulfanyl)pyridine
CID 87930543
N-cycloheptyl-3-(pyridin-2-yldisulfanyl)propanamide
CID 129099202
[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
CID 59074684

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-yltrisulfanyl)butanoic acid?
The IUPAC name of 4-(pyridin-2-yltrisulfanyl)butanoic acid (CID 164606651) is 4-(pyridin-2-yltrisulfanyl)butanoic acid.
What is the SMILES notation for 4-(pyridin-2-yltrisulfanyl)butanoic acid?
The canonical SMILES for 4-(pyridin-2-yltrisulfanyl)butanoic acid is O=C(O)CCCSSSc1ccccn1.
What is the InChIKey of 4-(pyridin-2-yltrisulfanyl)butanoic acid?
The InChIKey is GFKUCRRQYUWXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S3/c11-9(12)5-3-7-13-15-14-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7H2,(H,11,12).
What are the key properties of 4-(pyridin-2-yltrisulfanyl)butanoic acid?
4-(pyridin-2-yltrisulfanyl)butanoic acid has a molecular weight of 261.39 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-yltrisulfanyl)butanoic acid is sourced from PubChem (CID 164606651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).