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

C8H12F3NS — CID 156798335

IUPAC3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole
SMILESCC1=CCN(SCCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NS/c1-7-2-4-12(6-7)13-5-3-8(9,10)11/h2H,3-6H2,1H3
InChIKeyDSXUJYFZAZNAIB-UHFFFAOYSA-N
MW211.25 g/mol
LogP2.85
Rot. Bonds3

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

3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole (PubChem CID 156798335) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole
PubChem CID156798335
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC Name3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole
SMILESCC1=CCN(SCCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NS/c1-7-2-4-12(6-7)13-5-3-8(9,10)11/h2H,3-6H2,1H3
InChIKeyDSXUJYFZAZNAIB-UHFFFAOYSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.85
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-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole?
The IUPAC name of 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole (CID 156798335) is 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole.
What is the SMILES notation for 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole?
The canonical SMILES for 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole is CC1=CCN(SCCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole?
The InChIKey is DSXUJYFZAZNAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NS/c1-7-2-4-12(6-7)13-5-3-8(9,10)11/h2H,3-6H2,1H3.
What are the key properties of 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole?
3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole has a molecular weight of 211.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole is sourced from PubChem (CID 156798335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).