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

C16H20O3S — CID 79604532

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one
SMILESO=C1CCCC1CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20O3S/c17-14-4-1-3-12(14)7-10-20-13-5-6-15-16(11-13)19-9-2-8-18-15/h5-6,11-12H,1-4,7-10H2
InChIKeyFOODETIOKJZUES-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.70
Rot. Bonds4

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

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one (PubChem CID 79604532) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one
PubChem CID79604532
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one
SMILESO=C1CCCC1CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20O3S/c17-14-4-1-3-12(14)7-10-20-13-5-6-15-16(11-13)19-9-2-8-18-15/h5-6,11-12H,1-4,7-10H2
InChIKeyFOODETIOKJZUES-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 115480381
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
CID 113221156
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
CID 39965278
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione
CID 51087705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one (CID 79604532) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one is O=C1CCCC1CCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one?
The InChIKey is FOODETIOKJZUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-14-4-1-3-12(14)7-10-20-13-5-6-15-16(11-13)19-9-2-8-18-15/h5-6,11-12H,1-4,7-10H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one has a molecular weight of 292.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one is sourced from PubChem (CID 79604532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).