2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate

C11H13NO2S2 — CID 59488572

IUPAC2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSSc1ccccn1
InChIInChI=1S/C11H13NO2S2/c1-9(2)11(13)14-7-8-15-16-10-5-3-4-6-12-10/h3-6H,1,7-8H2,2H3
InChIKeySNURDPBGDLYVRE-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.94
Rot. Bonds6

About 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate

2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate (PubChem CID 59488572) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate
PubChem CID59488572
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSSc1ccccn1
InChIInChI=1S/C11H13NO2S2/c1-9(2)11(13)14-7-8-15-16-10-5-3-4-6-12-10/h3-6H,1,7-8H2,2H3
InChIKeySNURDPBGDLYVRE-UHFFFAOYSA-N
XLogP2.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate (CID 59488572) is 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSSc1ccccn1.
What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate?
The InChIKey is SNURDPBGDLYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-9(2)11(13)14-7-8-15-16-10-5-3-4-6-12-10/h3-6H,1,7-8H2,2H3.
What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate?
2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-yldisulfanyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59488572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).