5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C14H18FNO2S — CID 178102601

IUPAC5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCN1CCC[C@@H]1CC1CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C14H18FNO2S/c1-16-6-2-3-12(16)7-10-9-19(17,18)14-5-4-11(15)8-13(10)14/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyLBQQNVCRHPYPIQ-TVKKRMFBSA-N
MW283.37 g/mol
LogP2.18
Rot. Bonds2

About 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 178102601) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID178102601
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCN1CCC[C@@H]1CC1CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C14H18FNO2S/c1-16-6-2-3-12(16)7-10-9-19(17,18)14-5-4-11(15)8-13(10)14/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyLBQQNVCRHPYPIQ-TVKKRMFBSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 178102601) is 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is CN1CCC[C@@H]1CC1CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is LBQQNVCRHPYPIQ-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-16-6-2-3-12(16)7-10-9-19(17,18)14-5-4-11(15)8-13(10)14/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10?,12-/m1/s1.
What are the key properties of 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 283.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 178102601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).