2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine

C16H13FN2O2S3 — CID 2812095

IUPAC2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine
SMILESO=S(=O)(CCSc1nccc(-c2cccs2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2S3/c17-12-3-5-13(6-4-12)24(20,21)11-10-23-16-18-8-7-14(19-16)15-2-1-9-22-15/h1-9H,10-11H2
InChIKeyOQZUQGRZRYYPJJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.91
Rot. Bonds6

About 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine

2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine (PubChem CID 2812095) has the molecular formula C16H13FN2O2S3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine
PubChem CID2812095
Molecular FormulaC16H13FN2O2S3
Molecular Weight380.49 g/mol
Exact Mass380.01
IUPAC Name2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine
SMILESO=S(=O)(CCSc1nccc(-c2cccs2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2S3/c17-12-3-5-13(6-4-12)24(20,21)11-10-23-16-18-8-7-14(19-16)15-2-1-9-22-15/h1-9H,10-11H2
InChIKeyOQZUQGRZRYYPJJ-UHFFFAOYSA-N
XLogP3.91
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine (CID 2812095) is 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine is O=S(=O)(CCSc1nccc(-c2cccs2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine?
The InChIKey is OQZUQGRZRYYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S3/c17-12-3-5-13(6-4-12)24(20,21)11-10-23-16-18-8-7-14(19-16)15-2-1-9-22-15/h1-9H,10-11H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine?
2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine has a molecular weight of 380.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-thiophen-2-ylpyrimidine is sourced from PubChem (CID 2812095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).