2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine

C21H16N2S2 — CID 138963104

IUPAC2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine
SMILESc1ccc(Sc2ccc(Sc3ccccc3)n2-c2ccccn2)cc1
InChIInChI=1S/C21H16N2S2/c1-3-9-17(10-4-1)24-20-14-15-21(25-18-11-5-2-6-12-18)23(20)19-13-7-8-16-22-19/h1-16H
InChIKeyFMCAJSXSKXZLIW-UHFFFAOYSA-N
MW360.51 g/mol
LogP6.17
Rot. Bonds5

About 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine

2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine (PubChem CID 138963104) has the molecular formula C21H16N2S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine.

Molecular Properties

Compound Name2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine
PubChem CID138963104
Molecular FormulaC21H16N2S2
Molecular Weight360.51 g/mol
Exact Mass360.08
IUPAC Name2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine
SMILESc1ccc(Sc2ccc(Sc3ccccc3)n2-c2ccccn2)cc1
InChIInChI=1S/C21H16N2S2/c1-3-9-17(10-4-1)24-20-14-15-21(25-18-11-5-2-6-12-18)23(20)19-13-7-8-16-22-19/h1-16H
InChIKeyFMCAJSXSKXZLIW-UHFFFAOYSA-N
XLogP6.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine?
The IUPAC name of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine (CID 138963104) is 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine.
What is the SMILES notation for 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine?
The canonical SMILES for 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine is c1ccc(Sc2ccc(Sc3ccccc3)n2-c2ccccn2)cc1.
What is the InChIKey of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine?
The InChIKey is FMCAJSXSKXZLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S2/c1-3-9-17(10-4-1)24-20-14-15-21(25-18-11-5-2-6-12-18)23(20)19-13-7-8-16-22-19/h1-16H.
What are the key properties of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine?
2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine has a molecular weight of 360.51 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyridine is sourced from PubChem (CID 138963104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).