2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole

C12H8F5NS — CID 15504701

IUPAC2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole
SMILESCc1cc(Sc2c(F)c(F)c(F)c(F)c2F)c(C)[nH]1
InChIInChI=1S/C12H8F5NS/c1-4-3-6(5(2)18-4)19-12-10(16)8(14)7(13)9(15)11(12)17/h3,18H,1-2H3
InChIKeyKPCNKFGGGTWXMM-UHFFFAOYSA-N
MW293.26 g/mol
LogP4.48
Rot. Bonds2

About 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole

2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole (PubChem CID 15504701) has the molecular formula C12H8F5NS and a molecular weight of 293.26 g/mol. Its IUPAC name is 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole
PubChem CID15504701
Molecular FormulaC12H8F5NS
Molecular Weight293.26 g/mol
Exact Mass293.03
IUPAC Name2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole
SMILESCc1cc(Sc2c(F)c(F)c(F)c(F)c2F)c(C)[nH]1
InChIInChI=1S/C12H8F5NS/c1-4-3-6(5(2)18-4)19-12-10(16)8(14)7(13)9(15)11(12)17/h3,18H,1-2H3
InChIKeyKPCNKFGGGTWXMM-UHFFFAOYSA-N
XLogP4.48
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole?
The IUPAC name of 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole (CID 15504701) is 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole.
What is the SMILES notation for 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole?
The canonical SMILES for 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole is Cc1cc(Sc2c(F)c(F)c(F)c(F)c2F)c(C)[nH]1.
What is the InChIKey of 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole?
The InChIKey is KPCNKFGGGTWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NS/c1-4-3-6(5(2)18-4)19-12-10(16)8(14)7(13)9(15)11(12)17/h3,18H,1-2H3.
What are the key properties of 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole?
2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole has a molecular weight of 293.26 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1H-pyrrole is sourced from PubChem (CID 15504701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).