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

C15H21NO2S — CID 115480075

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
SMILESc1cc2c(cc1SCC1CCCNC1)OCCCO2
InChIInChI=1S/C15H21NO2S/c1-3-12(10-16-6-1)11-19-13-4-5-14-15(9-13)18-8-2-7-17-14/h4-5,9,12,16H,1-3,6-8,10-11H2
InChIKeyJYKZKYQZXQTGKC-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.94
Rot. Bonds3

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine (PubChem CID 115480075) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
PubChem CID115480075
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
SMILESc1cc2c(cc1SCC1CCCNC1)OCCCO2
InChIInChI=1S/C15H21NO2S/c1-3-12(10-16-6-1)11-19-13-4-5-14-15(9-13)18-8-2-7-17-14/h4-5,9,12,16H,1-3,6-8,10-11H2
InChIKeyJYKZKYQZXQTGKC-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480065
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119558128
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]piperidine
CID 112565451
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 115480381
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
4,6-dimethyl-2-(piperidin-3-ylmethylsulfanyl)pyrimidine
CID 62305322
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxamide
CID 119307672
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)piperidine
CID 117371533

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine (CID 115480075) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine is c1cc2c(cc1SCC1CCCNC1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
The InChIKey is JYKZKYQZXQTGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-12(10-16-6-1)11-19-13-4-5-14-15(9-13)18-8-2-7-17-14/h4-5,9,12,16H,1-3,6-8,10-11H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine has a molecular weight of 279.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine is sourced from PubChem (CID 115480075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).