3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione

C16H12O3S — CID 141358173

IUPAC3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione
SMILESCCSc1ccc2c(c1)c(=O)oc(=O)c1ccccc12
InChIInChI=1S/C16H12O3S/c1-2-20-10-7-8-12-11-5-3-4-6-13(11)15(17)19-16(18)14(12)9-10/h3-9H,2H2,1H3
InChIKeyWJRUCYZBRDWIEU-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.42
Rot. Bonds2

About 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione

3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione (PubChem CID 141358173) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione.

Molecular Properties

Compound Name3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione
PubChem CID141358173
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione
SMILESCCSc1ccc2c(c1)c(=O)oc(=O)c1ccccc12
InChIInChI=1S/C16H12O3S/c1-2-20-10-7-8-12-11-5-3-4-6-13(11)15(17)19-16(18)14(12)9-10/h3-9H,2H2,1H3
InChIKeyWJRUCYZBRDWIEU-UHFFFAOYSA-N
XLogP3.42
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzo[d][2]benzoxepine-5,7-dione;ethane
CID 90954476
2-ethylsulfanylphenanthrene
CID 54274557
3-(methylamino)benzo[d][2]benzoxepine-5,7-dione
CID 141358200
2,9-bis(ethylsulfanyl)acridine
CID 13048101
5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile
CID 141358162
7-ethylsulfanylchromen-2-one
CID 177163934
3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
5-oxatricyclo[7.6.0.03,7]pentadeca-1,3(7),8,10,12,14-hexaene-4,6-dione
CID 71358715
ethylsulfanylbenzene;dihydrochloride
CID 18353835
2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
CID 19865563
9-butylbenzo[c]chromen-6-one
CID 102375140
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione?
The IUPAC name of 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione (CID 141358173) is 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione.
What is the SMILES notation for 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione?
The canonical SMILES for 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione is CCSc1ccc2c(c1)c(=O)oc(=O)c1ccccc12.
What is the InChIKey of 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione?
The InChIKey is WJRUCYZBRDWIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-2-20-10-7-8-12-11-5-3-4-6-13(11)15(17)19-16(18)14(12)9-10/h3-9H,2H2,1H3.
What are the key properties of 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione?
3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione has a molecular weight of 284.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione is sourced from PubChem (CID 141358173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).