methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate

C12H10FNO2S — CID 12897050

IUPACmethyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C12H10FNO2S/c1-16-12(15)8-6-11(14-7-8)17-10-4-2-9(13)3-5-10/h2-7,14H,1H3
InChIKeyXFVTULAKEJZFHX-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.09
Rot. Bonds3

About methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate

methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate (PubChem CID 12897050) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
PubChem CID12897050
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Namemethyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C12H10FNO2S/c1-16-12(15)8-6-11(14-7-8)17-10-4-2-9(13)3-5-10/h2-7,14H,1H3
InChIKeyXFVTULAKEJZFHX-UHFFFAOYSA-N
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate (CID 12897050) is methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(Sc2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
The InChIKey is XFVTULAKEJZFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c1-16-12(15)8-6-11(14-7-8)17-10-4-2-9(13)3-5-10/h2-7,14H,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 12897050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).