2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine

C12H11FN2O2S2 — CID 2811797

IUPAC2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine
SMILESO=S(=O)(CCSc1ncccn1)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2S2/c13-10-2-4-11(5-3-10)19(16,17)9-8-18-12-14-6-1-7-15-12/h1-7H,8-9H2
InChIKeyHHNBRECOMXNFLW-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine

2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine (PubChem CID 2811797) has the molecular formula C12H11FN2O2S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine
PubChem CID2811797
Molecular FormulaC12H11FN2O2S2
Molecular Weight298.36 g/mol
Exact Mass298.02
IUPAC Name2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine
SMILESO=S(=O)(CCSc1ncccn1)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2S2/c13-10-2-4-11(5-3-10)19(16,17)9-8-18-12-14-6-1-7-15-12/h1-7H,8-9H2
InChIKeyHHNBRECOMXNFLW-UHFFFAOYSA-N
XLogP2.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine (CID 2811797) is 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine is O=S(=O)(CCSc1ncccn1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine?
The InChIKey is HHNBRECOMXNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S2/c13-10-2-4-11(5-3-10)19(16,17)9-8-18-12-14-6-1-7-15-12/h1-7H,8-9H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine?
2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine has a molecular weight of 298.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine is sourced from PubChem (CID 2811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).