2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine

C11H15NS2 — CID 23584107

IUPAC2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine
SMILESC=CCC(SC)(SC)c1ccccn1
InChIInChI=1S/C11H15NS2/c1-4-8-11(13-2,14-3)10-7-5-6-9-12-10/h4-7,9H,1,8H2,2-3H3
InChIKeySJRGNTKRRHHMGX-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.54
Rot. Bonds5

About 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine

2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine (PubChem CID 23584107) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine.

Molecular Properties

Compound Name2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine
PubChem CID23584107
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Name2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine
SMILESC=CCC(SC)(SC)c1ccccn1
InChIInChI=1S/C11H15NS2/c1-4-8-11(13-2,14-3)10-7-5-6-9-12-10/h4-7,9H,1,8H2,2-3H3
InChIKeySJRGNTKRRHHMGX-UHFFFAOYSA-N
XLogP3.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine?
The IUPAC name of 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine (CID 23584107) is 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine.
What is the SMILES notation for 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine?
The canonical SMILES for 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine is C=CCC(SC)(SC)c1ccccn1.
What is the InChIKey of 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine?
The InChIKey is SJRGNTKRRHHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-4-8-11(13-2,14-3)10-7-5-6-9-12-10/h4-7,9H,1,8H2,2-3H3.
What are the key properties of 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine?
2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine has a molecular weight of 225.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(methylsulfanyl)but-3-enyl]pyridine is sourced from PubChem (CID 23584107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).