3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole

C6H6F3NS — CID 68572039

IUPAC3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole
SMILESFC(F)(F)CSc1cc[nH]c1
InChIInChI=1S/C6H6F3NS/c7-6(8,9)4-11-5-1-2-10-3-5/h1-3,10H,4H2
InChIKeyFUDAWICCPMRMQF-UHFFFAOYSA-N
MW181.18 g/mol
LogP2.67
Rot. Bonds2

About 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole

3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole (PubChem CID 68572039) has the molecular formula C6H6F3NS and a molecular weight of 181.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole
PubChem CID68572039
Molecular FormulaC6H6F3NS
Molecular Weight181.18 g/mol
Exact Mass181.02
IUPAC Name3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole
SMILESFC(F)(F)CSc1cc[nH]c1
InChIInChI=1S/C6H6F3NS/c7-6(8,9)4-11-5-1-2-10-3-5/h1-3,10H,4H2
InChIKeyFUDAWICCPMRMQF-UHFFFAOYSA-N
XLogP2.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole (CID 68572039) is 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole is FC(F)(F)CSc1cc[nH]c1.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole?
The InChIKey is FUDAWICCPMRMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NS/c7-6(8,9)4-11-5-1-2-10-3-5/h1-3,10H,4H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole?
3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole has a molecular weight of 181.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfanyl)-1H-pyrrole is sourced from PubChem (CID 68572039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).