1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide

C13H17NO2S — CID 23377554

IUPAC1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide
SMILESCN1CCC2(CC1)c1ccccc1CS2(=O)=O
InChIInChI=1S/C13H17NO2S/c1-14-8-6-13(7-9-14)12-5-3-2-4-11(12)10-17(13,15)16/h2-5H,6-10H2,1H3
InChIKeyLCEDBBOTOGWUOP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.54
Rot. Bonds

About 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide

1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide (PubChem CID 23377554) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide.

Molecular Properties

Compound Name1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide
PubChem CID23377554
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide
SMILESCN1CCC2(CC1)c1ccccc1CS2(=O)=O
InChIInChI=1S/C13H17NO2S/c1-14-8-6-13(7-9-14)12-5-3-2-4-11(12)10-17(13,15)16/h2-5H,6-10H2,1H3
InChIKeyLCEDBBOTOGWUOP-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide?
The IUPAC name of 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide (CID 23377554) is 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide.
What is the SMILES notation for 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide?
The canonical SMILES for 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide is CN1CCC2(CC1)c1ccccc1CS2(=O)=O.
What is the InChIKey of 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide?
The InChIKey is LCEDBBOTOGWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14-8-6-13(7-9-14)12-5-3-2-4-11(12)10-17(13,15)16/h2-5H,6-10H2,1H3.
What are the key properties of 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide?
1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide has a molecular weight of 251.35 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide is sourced from PubChem (CID 23377554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).