2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine

C13H11NO2S — CID 135001402

IUPAC2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine
SMILESCSc1cc2c(cc1-c1ccccn1)OCO2
InChIInChI=1S/C13H11NO2S/c1-17-13-7-12-11(15-8-16-12)6-9(13)10-4-2-3-5-14-10/h2-7H,8H2,1H3
InChIKeyMRCMIVWRZJCKOX-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.20
Rot. Bonds2

About 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine

2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine (PubChem CID 135001402) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine.

Molecular Properties

Compound Name2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine
PubChem CID135001402
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine
SMILESCSc1cc2c(cc1-c1ccccn1)OCO2
InChIInChI=1S/C13H11NO2S/c1-17-13-7-12-11(15-8-16-12)6-9(13)10-4-2-3-5-14-10/h2-7H,8H2,1H3
InChIKeyMRCMIVWRZJCKOX-UHFFFAOYSA-N
XLogP3.20
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine?
The IUPAC name of 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine (CID 135001402) is 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine.
What is the SMILES notation for 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine?
The canonical SMILES for 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine is CSc1cc2c(cc1-c1ccccn1)OCO2.
What is the InChIKey of 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine?
The InChIKey is MRCMIVWRZJCKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-17-13-7-12-11(15-8-16-12)6-9(13)10-4-2-3-5-14-10/h2-7H,8H2,1H3.
What are the key properties of 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine?
2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine has a molecular weight of 245.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine is sourced from PubChem (CID 135001402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).