2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone

C18H18O4S — CID 7976548

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18O4S/c1-20-16-6-3-2-5-14(16)15(19)12-23-13-7-8-17-18(11-13)22-10-4-9-21-17/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyGJBNNVVVTTUACJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.83
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone (PubChem CID 7976548) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
PubChem CID7976548
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18O4S/c1-20-16-6-3-2-5-14(16)15(19)12-23-13-7-8-17-18(11-13)22-10-4-9-21-17/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyGJBNNVVVTTUACJ-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 7652740
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 24670835
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide
CID 7976669
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2606708
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880247
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 55753805
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8841789
2,6-dimethoxy-N-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780728

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone (CID 7976548) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The InChIKey is GJBNNVVVTTUACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-20-16-6-3-2-5-14(16)15(19)12-23-13-7-8-17-18(11-13)22-10-4-9-21-17/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone has a molecular weight of 330.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 7976548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).