1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine

C21H25NO2S — CID 129107711

IUPAC1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
SMILESCSC1CCN(Cc2ccc(C3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H25NO2S/c1-25-18-10-12-22(13-11-18)14-16-6-8-17(9-7-16)21-15-23-19-4-2-3-5-20(19)24-21/h2-9,18,21H,10-15H2,1H3
InChIKeySHVGUDDJNCGULI-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.53
Rot. Bonds4

About 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine

1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine (PubChem CID 129107711) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
PubChem CID129107711
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
SMILESCSC1CCN(Cc2ccc(C3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H25NO2S/c1-25-18-10-12-22(13-11-18)14-16-6-8-17(9-7-16)21-15-23-19-4-2-3-5-20(19)24-21/h2-9,18,21H,10-15H2,1H3
InChIKeySHVGUDDJNCGULI-UHFFFAOYSA-N
XLogP4.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 66547789
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
CID 154038971
4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
CID 66547786
4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169438113
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine
CID 129107625
2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile
CID 71735716
[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
CID 129094939

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine?
The IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine (CID 129107711) is 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine?
The canonical SMILES for 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine is CSC1CCN(Cc2ccc(C3COc4ccccc4O3)cc2)CC1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine?
The InChIKey is SHVGUDDJNCGULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-25-18-10-12-22(13-11-18)14-16-6-8-17(9-7-16)21-15-23-19-4-2-3-5-20(19)24-21/h2-9,18,21H,10-15H2,1H3.
What are the key properties of 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine?
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine has a molecular weight of 355.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine is sourced from PubChem (CID 129107711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).