1-phenyl-2,5-dithiophen-2-ylpyrrole

C18H13NS2 — CID 5144812

IUPAC1-phenyl-2,5-dithiophen-2-ylpyrrole
SMILESc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C18H13NS2/c1-2-6-14(7-3-1)19-15(17-8-4-12-20-17)10-11-16(19)18-9-5-13-21-18/h1-13H
InChIKeyKFSNVBSPRSWJEX-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.93
Rot. Bonds3

About 1-phenyl-2,5-dithiophen-2-ylpyrrole

1-phenyl-2,5-dithiophen-2-ylpyrrole (PubChem CID 5144812) has the molecular formula C18H13NS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-phenyl-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-phenyl-2,5-dithiophen-2-ylpyrrole
PubChem CID5144812
Molecular FormulaC18H13NS2
Molecular Weight307.44 g/mol
Exact Mass307.05
IUPAC Name1-phenyl-2,5-dithiophen-2-ylpyrrole
SMILESc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C18H13NS2/c1-2-6-14(7-3-1)19-15(17-8-4-12-20-17)10-11-16(19)18-9-5-13-21-18/h1-13H
InChIKeyKFSNVBSPRSWJEX-UHFFFAOYSA-N
XLogP5.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-phenyl-2,5-dithiophen-2-ylpyrrole (CID 5144812) is 1-phenyl-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-phenyl-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-phenyl-2,5-dithiophen-2-ylpyrrole is c1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1.
What is the InChIKey of 1-phenyl-2,5-dithiophen-2-ylpyrrole?
The InChIKey is KFSNVBSPRSWJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NS2/c1-2-6-14(7-3-1)19-15(17-8-4-12-20-17)10-11-16(19)18-9-5-13-21-18/h1-13H.
What are the key properties of 1-phenyl-2,5-dithiophen-2-ylpyrrole?
1-phenyl-2,5-dithiophen-2-ylpyrrole has a molecular weight of 307.44 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 5144812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).