6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one

C15H20O3S — CID 113434087

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O3S/c1-2-12(16)5-3-10-19-13-6-7-14-15(11-13)18-9-4-8-17-14/h6-7,11H,2-5,8-10H2,1H3
InChIKeyXKZVMIVYQOJBID-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.70
Rot. Bonds6

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one (PubChem CID 113434087) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
PubChem CID113434087
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O3S/c1-2-12(16)5-3-10-19-13-6-7-14-15(11-13)18-9-4-8-17-14/h6-7,11H,2-5,8-10H2,1H3
InChIKeyXKZVMIVYQOJBID-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
CID 39965278
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one (CID 113434087) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one is CCC(=O)CCCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one?
The InChIKey is XKZVMIVYQOJBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-12(16)5-3-10-19-13-6-7-14-15(11-13)18-9-4-8-17-14/h6-7,11H,2-5,8-10H2,1H3.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one has a molecular weight of 280.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one is sourced from PubChem (CID 113434087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).