7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine

C17H18O2S — CID 112778503

IUPAC7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(Sc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-13(14-6-3-2-4-7-14)20-15-8-9-16-17(12-15)19-11-5-10-18-16/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyUCKZOWFUQHEMLU-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.70
Rot. Bonds3

About 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 112778503) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID112778503
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(Sc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-13(14-6-3-2-4-7-14)20-15-8-9-16-17(12-15)19-11-5-10-18-16/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyUCKZOWFUQHEMLU-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
CID 52527137
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 60513946
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 95334974
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile
CID 136810451
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 2606767
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502

Frequently Asked Questions

What is the IUPAC name of 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 112778503) is 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine is CC(Sc1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is UCKZOWFUQHEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13(14-6-3-2-4-7-14)20-15-8-9-16-17(12-15)19-11-5-10-18-16/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 286.40 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 112778503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).