2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate

C18H19NO4S2 — CID 19001642

IUPAC2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate
SMILESO=C(OCCSSCCCc1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C18H19NO4S2/c20-18(15-4-1-7-19-12-15)21-8-10-25-24-9-2-3-14-5-6-16-17(11-14)23-13-22-16/h1,4-7,11-12H,2-3,8-10,13H2
InChIKeyGRUOPBWKNRBEKZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.98
Rot. Bonds9

About 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate

2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate (PubChem CID 19001642) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate
PubChem CID19001642
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate
SMILESO=C(OCCSSCCCc1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C18H19NO4S2/c20-18(15-4-1-7-19-12-15)21-8-10-25-24-9-2-3-14-5-6-16-17(11-14)23-13-22-16/h1,4-7,11-12H,2-3,8-10,13H2
InChIKeyGRUOPBWKNRBEKZ-UHFFFAOYSA-N
XLogP3.98
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate (CID 19001642) is 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate is O=C(OCCSSCCCc1ccc2c(c1)OCO2)c1cccnc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate?
The InChIKey is GRUOPBWKNRBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S2/c20-18(15-4-1-7-19-12-15)21-8-10-25-24-9-2-3-14-5-6-16-17(11-14)23-13-22-16/h1,4-7,11-12H,2-3,8-10,13H2.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate?
2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 19001642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).