2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine

C15H21NO2S — CID 115480065

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
SMILESc1cc2c(cc1SCC1CCCCN1)OCCCO2
InChIInChI=1S/C15H21NO2S/c1-2-7-16-12(4-1)11-19-13-5-6-14-15(10-13)18-9-3-8-17-14/h5-6,10,12,16H,1-4,7-9,11H2
InChIKeyLCKZLISLNZQHEU-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.08
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine (PubChem CID 115480065) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
PubChem CID115480065
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
SMILESc1cc2c(cc1SCC1CCCCN1)OCCCO2
InChIInChI=1S/C15H21NO2S/c1-2-7-16-12(4-1)11-19-13-5-6-14-15(10-13)18-9-3-8-17-14/h5-6,10,12,16H,1-4,7-9,11H2
InChIKeyLCKZLISLNZQHEU-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480075
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512211
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine
CID 60869539
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane
CID 104703899
2-[(3,4-dimethoxyphenyl)sulfanylmethyl]piperidine
CID 117033099
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622995
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-2-ylacetamide
CID 43151261
2-(1,3-benzodioxol-5-ylsulfanyl)piperidine
CID 117033048
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820426
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
CID 79536264
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine (CID 115480065) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine is c1cc2c(cc1SCC1CCCCN1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
The InChIKey is LCKZLISLNZQHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-7-16-12(4-1)11-19-13-5-6-14-15(10-13)18-9-3-8-17-14/h5-6,10,12,16H,1-4,7-9,11H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine has a molecular weight of 279.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine is sourced from PubChem (CID 115480065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).