1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

C18H16F2O4S — CID 24670835

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H16F2O4S/c1-11-2-4-15(24-18(19)20)13(8-11)14(21)10-25-12-3-5-16-17(9-12)23-7-6-22-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyATEBWEQCLRHQBO-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (PubChem CID 24670835) has the molecular formula C18H16F2O4S and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
PubChem CID24670835
Molecular FormulaC18H16F2O4S
Molecular Weight366.39 g/mol
Exact Mass366.07
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H16F2O4S/c1-11-2-4-15(24-18(19)20)13(8-11)14(21)10-25-12-3-5-16-17(9-12)23-7-6-22-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyATEBWEQCLRHQBO-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 2616130
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16619601
2-[2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589885
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 18106874
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737434
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2606708
3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649394
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (CID 24670835) is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is Cc1ccc(OC(F)F)c(C(=O)CSc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The InChIKey is ATEBWEQCLRHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O4S/c1-11-2-4-15(24-18(19)20)13(8-11)14(21)10-25-12-3-5-16-17(9-12)23-7-6-22-16/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone has a molecular weight of 366.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 24670835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).