(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate

C11H13NO2S2 — CID 175566398

IUPAC(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OSSc1ccccn1
InChIInChI=1S/C11H13NO2S2/c1-3-6-9(2)11(13)14-16-15-10-7-4-5-8-12-10/h4-8H,3H2,1-2H3
InChIKeyHLRFJNOCIUNWBD-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.64
Rot. Bonds5

About (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate

(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate (PubChem CID 175566398) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate.

Molecular Properties

Compound Name(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate
PubChem CID175566398
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OSSc1ccccn1
InChIInChI=1S/C11H13NO2S2/c1-3-6-9(2)11(13)14-16-15-10-7-4-5-8-12-10/h4-8H,3H2,1-2H3
InChIKeyHLRFJNOCIUNWBD-UHFFFAOYSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate?
The IUPAC name of (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate (CID 175566398) is (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate.
What is the SMILES notation for (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate?
The canonical SMILES for (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate is CCC=C(C)C(=O)OSSc1ccccn1.
What is the InChIKey of (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate?
The InChIKey is HLRFJNOCIUNWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-3-6-9(2)11(13)14-16-15-10-7-4-5-8-12-10/h4-8H,3H2,1-2H3.
What are the key properties of (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate?
(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-2-yldisulfanyl) 2-methylpent-2-enoate is sourced from PubChem (CID 175566398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).