1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone

C18H18O3S — CID 7456338

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C18H18O3S/c1-12-3-5-15(9-13(12)2)22-11-16(19)14-4-6-17-18(10-14)21-8-7-20-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyUGCBYQLTYIJGGK-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.05
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone (PubChem CID 7456338) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
PubChem CID7456338
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C18H18O3S/c1-12-3-5-15(9-13(12)2)22-11-16(19)14-4-6-17-18(10-14)21-8-7-20-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyUGCBYQLTYIJGGK-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240
2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 62779685
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
1-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 43413658
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809791
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone (CID 7456338) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)c2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone?
The InChIKey is UGCBYQLTYIJGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-12-3-5-15(9-13(12)2)22-11-16(19)14-4-6-17-18(10-14)21-8-7-20-17/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone has a molecular weight of 314.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone is sourced from PubChem (CID 7456338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).