2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine

C14H19NO2S — CID 117417930

IUPAC2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESCSc1c(CC2CCCCN2)ccc2c1OCO2
InChIInChI=1S/C14H19NO2S/c1-18-14-10(8-11-4-2-3-7-15-11)5-6-12-13(14)17-9-16-12/h5-6,11,15H,2-4,7-9H2,1H3
InChIKeyNRMHFWVTOLWTLG-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.82
Rot. Bonds3

About 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine

2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine (PubChem CID 117417930) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
PubChem CID117417930
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESCSc1c(CC2CCCCN2)ccc2c1OCO2
InChIInChI=1S/C14H19NO2S/c1-18-14-10(8-11-4-2-3-7-15-11)5-6-12-13(14)17-9-16-12/h5-6,11,15H,2-4,7-9H2,1H3
InChIKeyNRMHFWVTOLWTLG-UHFFFAOYSA-N
XLogP2.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117480220
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117397554
2-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]piperidine
CID 117451909
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile
CID 117283483
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353
2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393114

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine?
The IUPAC name of 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine (CID 117417930) is 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine.
What is the SMILES notation for 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine?
The canonical SMILES for 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine is CSc1c(CC2CCCCN2)ccc2c1OCO2.
What is the InChIKey of 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine?
The InChIKey is NRMHFWVTOLWTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-18-14-10(8-11-4-2-3-7-15-11)5-6-12-13(14)17-9-16-12/h5-6,11,15H,2-4,7-9H2,1H3.
What are the key properties of 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine?
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine has a molecular weight of 265.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine is sourced from PubChem (CID 117417930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).