2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole

C20H20FNS — CID 69216033

IUPAC2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole
SMILESCc1cc(C)c(SC2=CC(F)=NC2Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H20FNS/c1-13-9-14(2)20(15(3)10-13)23-18-12-19(21)22-17(18)11-16-7-5-4-6-8-16/h4-10,12,17H,11H2,1-3H3
InChIKeyWBPSQCNALROVPK-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.58
Rot. Bonds4

About 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole

2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole (PubChem CID 69216033) has the molecular formula C20H20FNS and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole.

Molecular Properties

Compound Name2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole
PubChem CID69216033
Molecular FormulaC20H20FNS
Molecular Weight325.45 g/mol
Exact Mass325.13
IUPAC Name2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole
SMILESCc1cc(C)c(SC2=CC(F)=NC2Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H20FNS/c1-13-9-14(2)20(15(3)10-13)23-18-12-19(21)22-17(18)11-16-7-5-4-6-8-16/h4-10,12,17H,11H2,1-3H3
InChIKeyWBPSQCNALROVPK-UHFFFAOYSA-N
XLogP5.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
CID 58915342
5-(2-fluorophenyl)-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
CID 58915344
17-(Trifluoromethyl)-13-thia-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7,9,11,15,17-octaene
CID 68149537
(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 142128955
5-phenyl-2-(2-phenylsulfanylpropan-2-yl)-3,4-dihydro-2H-pyrrole
CID 162407809
(1R)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 29287295
(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 29287300
(1R)-1-[2-(2,4-dimethylphenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 29293740
(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 29293744
(1R)-1-[4-(2,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 29785168
(1S)-1-[4-(2,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 29785171
1-[2-(2,4-Dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43103122

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole?
The IUPAC name of 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole (CID 69216033) is 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole.
What is the SMILES notation for 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole?
The canonical SMILES for 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole is Cc1cc(C)c(SC2=CC(F)=NC2Cc2ccccc2)c(C)c1.
What is the InChIKey of 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole?
The InChIKey is WBPSQCNALROVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNS/c1-13-9-14(2)20(15(3)10-13)23-18-12-19(21)22-17(18)11-16-7-5-4-6-8-16/h4-10,12,17H,11H2,1-3H3.
What are the key properties of 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole?
2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole has a molecular weight of 325.45 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-fluoro-3-(2,4,6-trimethylphenyl)sulfanyl-2H-pyrrole is sourced from PubChem (CID 69216033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).