diazenyl 3-(pyridin-2-yldisulfanyl)propanoate

C8H9N3O2S2 — CID 151292366

IUPACdiazenyl 3-(pyridin-2-yldisulfanyl)propanoate
SMILES[H]/N=N/OC(=O)CCSSc1ccccn1
InChIInChI=1S/C8H9N3O2S2/c9-11-13-8(12)4-6-14-15-7-3-1-2-5-10-7/h1-3,5,9H,4,6H2/b11-9+
InChIKeyOARTYFPOJDNTPH-PKNBQFBNSA-N
MW243.31 g/mol
LogP2.70
Rot. Bonds6

About diazenyl 3-(pyridin-2-yldisulfanyl)propanoate

diazenyl 3-(pyridin-2-yldisulfanyl)propanoate (PubChem CID 151292366) has the molecular formula C8H9N3O2S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is diazenyl 3-(pyridin-2-yldisulfanyl)propanoate.

Molecular Properties

Compound Namediazenyl 3-(pyridin-2-yldisulfanyl)propanoate
PubChem CID151292366
Molecular FormulaC8H9N3O2S2
Molecular Weight243.31 g/mol
Exact Mass243.01
IUPAC Namediazenyl 3-(pyridin-2-yldisulfanyl)propanoate
SMILES[H]/N=N/OC(=O)CCSSc1ccccn1
InChIInChI=1S/C8H9N3O2S2/c9-11-13-8(12)4-6-14-15-7-3-1-2-5-10-7/h1-3,5,9H,4,6H2/b11-9+
InChIKeyOARTYFPOJDNTPH-PKNBQFBNSA-N
XLogP2.70
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
CID 143394194
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
N-cycloheptyl-3-(pyridin-2-yldisulfanyl)propanamide
CID 129099202
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443

Frequently Asked Questions

What is the IUPAC name of diazenyl 3-(pyridin-2-yldisulfanyl)propanoate?
The IUPAC name of diazenyl 3-(pyridin-2-yldisulfanyl)propanoate (CID 151292366) is diazenyl 3-(pyridin-2-yldisulfanyl)propanoate.
What is the SMILES notation for diazenyl 3-(pyridin-2-yldisulfanyl)propanoate?
The canonical SMILES for diazenyl 3-(pyridin-2-yldisulfanyl)propanoate is [H]/N=N/OC(=O)CCSSc1ccccn1.
What is the InChIKey of diazenyl 3-(pyridin-2-yldisulfanyl)propanoate?
The InChIKey is OARTYFPOJDNTPH-PKNBQFBNSA-N. The full InChI is InChI=1S/C8H9N3O2S2/c9-11-13-8(12)4-6-14-15-7-3-1-2-5-10-7/h1-3,5,9H,4,6H2/b11-9+.
What are the key properties of diazenyl 3-(pyridin-2-yldisulfanyl)propanoate?
diazenyl 3-(pyridin-2-yldisulfanyl)propanoate has a molecular weight of 243.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diazenyl 3-(pyridin-2-yldisulfanyl)propanoate is sourced from PubChem (CID 151292366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).