6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C13H17NO2S — CID 84804080

IUPAC6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2ccc(CC3CCNC3)cc21
InChIInChI=1S/C13H17NO2S/c15-17(16)6-4-12-2-1-10(8-13(12)17)7-11-3-5-14-9-11/h1-2,8,11,14H,3-7,9H2
InChIKeyGUGDDSQVCVKDMH-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.17
Rot. Bonds2

About 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 84804080) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID84804080
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2ccc(CC3CCNC3)cc21
InChIInChI=1S/C13H17NO2S/c15-17(16)6-4-12-2-1-10(8-13(12)17)7-11-3-5-14-9-11/h1-2,8,11,14H,3-7,9H2
InChIKeyGUGDDSQVCVKDMH-UHFFFAOYSA-N
XLogP1.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 84804080) is 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CCc2ccc(CC3CCNC3)cc21.
What is the InChIKey of 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is GUGDDSQVCVKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-17(16)6-4-12-2-1-10(8-13(12)17)7-11-3-5-14-9-11/h1-2,8,11,14H,3-7,9H2.
What are the key properties of 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 251.35 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 84804080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).