3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole

C7H10F3NS — CID 153379954

IUPAC3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole
SMILESCC1=CCN(SCC(F)(F)F)C1
InChIInChI=1S/C7H10F3NS/c1-6-2-3-11(4-6)12-5-7(8,9)10/h2H,3-5H2,1H3
InChIKeyUMLWVEXNMDHKQS-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.46
Rot. Bonds2

About 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole

3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole (PubChem CID 153379954) has the molecular formula C7H10F3NS and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole
PubChem CID153379954
Molecular FormulaC7H10F3NS
Molecular Weight197.22 g/mol
Exact Mass197.05
IUPAC Name3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole
SMILESCC1=CCN(SCC(F)(F)F)C1
InChIInChI=1S/C7H10F3NS/c1-6-2-3-11(4-6)12-5-7(8,9)10/h2H,3-5H2,1H3
InChIKeyUMLWVEXNMDHKQS-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole (CID 153379954) is 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole is CC1=CCN(SCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole?
The InChIKey is UMLWVEXNMDHKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NS/c1-6-2-3-11(4-6)12-5-7(8,9)10/h2H,3-5H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole?
3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole has a molecular weight of 197.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole is sourced from PubChem (CID 153379954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).