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

C14H16O3S — CID 113221156

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
SMILESO=C1CCC(Sc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C14H16O3S/c15-10-2-3-11(8-10)18-12-4-5-13-14(9-12)17-7-1-6-16-13/h4-5,9,11H,1-3,6-8H2
InChIKeyLCHUGJQFVNFOIX-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.06
Rot. Bonds2

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one (PubChem CID 113221156) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
PubChem CID113221156
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
SMILESO=C1CCC(Sc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C14H16O3S/c15-10-2-3-11(8-10)18-12-4-5-13-14(9-12)17-7-1-6-16-13/h4-5,9,11H,1-3,6-8H2
InChIKeyLCHUGJQFVNFOIX-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
CID 115480497
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one
CID 79604532
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80996043
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
CID 115480371
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol
CID 115479484
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480065
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 115480381
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one (CID 113221156) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one is O=C1CCC(Sc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one?
The InChIKey is LCHUGJQFVNFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-10-2-3-11(8-10)18-12-4-5-13-14(9-12)17-7-1-6-16-13/h4-5,9,11H,1-3,6-8H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one has a molecular weight of 264.35 g/mol, XLogP of 3.06, 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)cyclopentan-1-one is sourced from PubChem (CID 113221156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).