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

C15H18O3S — CID 113318582

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCC(Sc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C15H18O3S/c16-11-3-1-4-12(9-11)19-13-5-6-14-15(10-13)18-8-2-7-17-14/h5-6,10,12H,1-4,7-9H2
InChIKeyGQULFLDYTUSAPR-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.45
Rot. Bonds2

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one (PubChem CID 113318582) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
PubChem CID113318582
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCC(Sc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C15H18O3S/c16-11-3-1-4-12(9-11)19-13-5-6-14-15(10-13)18-8-2-7-17-14/h5-6,10,12H,1-4,7-9H2
InChIKeyGQULFLDYTUSAPR-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one (CID 113318582) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one is O=C1CCCC(Sc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one?
The InChIKey is GQULFLDYTUSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c16-11-3-1-4-12(9-11)19-13-5-6-14-15(10-13)18-8-2-7-17-14/h5-6,10,12H,1-4,7-9H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one has a molecular weight of 278.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 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-ylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 113318582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).