2-(1,3-benzodioxol-5-ylsulfanyl)piperidine

C12H15NO2S — CID 117033048

IUPAC2-(1,3-benzodioxol-5-ylsulfanyl)piperidine
SMILESc1cc2c(cc1SC1CCCCN1)OCO2
InChIInChI=1S/C12H15NO2S/c1-2-6-13-12(3-1)16-9-4-5-10-11(7-9)15-8-14-10/h4-5,7,12-13H,1-3,6,8H2
InChIKeyGZECUOKCDCDAOG-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.61
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine

2-(1,3-benzodioxol-5-ylsulfanyl)piperidine (PubChem CID 117033048) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfanyl)piperidine
PubChem CID117033048
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(1,3-benzodioxol-5-ylsulfanyl)piperidine
SMILESc1cc2c(cc1SC1CCCCN1)OCO2
InChIInChI=1S/C12H15NO2S/c1-2-6-13-12(3-1)16-9-4-5-10-11(7-9)15-8-14-10/h4-5,7,12-13H,1-3,6,8H2
InChIKeyGZECUOKCDCDAOG-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine (CID 117033048) is 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine is c1cc2c(cc1SC1CCCCN1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine?
The InChIKey is GZECUOKCDCDAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-6-13-12(3-1)16-9-4-5-10-11(7-9)15-8-14-10/h4-5,7,12-13H,1-3,6,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine?
2-(1,3-benzodioxol-5-ylsulfanyl)piperidine has a molecular weight of 237.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfanyl)piperidine is sourced from PubChem (CID 117033048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).