5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole

C19H21NS — CID 102245470

IUPAC5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
SMILESc1ccc(CCC2=NC(CSc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21NS/c1-3-7-16(8-4-1)11-12-17-13-14-18(20-17)15-21-19-9-5-2-6-10-19/h1-10,18H,11-15H2
InChIKeyZQRFTBOIJUUWEC-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.01
Rot. Bonds6

About 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole

5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 102245470) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
PubChem CID102245470
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
SMILESc1ccc(CCC2=NC(CSc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21NS/c1-3-7-16(8-4-1)11-12-17-13-14-18(20-17)15-21-19-9-5-2-6-10-19/h1-10,18H,11-15H2
InChIKeyZQRFTBOIJUUWEC-UHFFFAOYSA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole (CID 102245470) is 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole is c1ccc(CCC2=NC(CSc3ccccc3)CC2)cc1.
What is the InChIKey of 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is ZQRFTBOIJUUWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-3-7-16(8-4-1)11-12-17-13-14-18(20-17)15-21-19-9-5-2-6-10-19/h1-10,18H,11-15H2.
What are the key properties of 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 295.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 102245470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).