1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone

C16H14O3S — CID 47356559

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
SMILESCc1cccc(SCC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14O3S/c1-11-3-2-4-13(7-11)20-9-14(17)12-5-6-15-16(8-12)19-10-18-15/h2-8H,9-10H2,1H3
InChIKeyIFGAIDAYXXOVCR-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.70
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone (PubChem CID 47356559) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
PubChem CID47356559
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
SMILESCc1cccc(SCC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14O3S/c1-11-3-2-4-13(7-11)20-9-14(17)12-5-6-15-16(8-12)19-10-18-15/h2-8H,9-10H2,1H3
InChIKeyIFGAIDAYXXOVCR-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 ≤ 500286.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 62779685
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
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-methylphenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 63406815
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19299729
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19299693
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone (CID 47356559) is 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone is Cc1cccc(SCC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone?
The InChIKey is IFGAIDAYXXOVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-11-3-2-4-13(7-11)20-9-14(17)12-5-6-15-16(8-12)19-10-18-15/h2-8H,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone has a molecular weight of 286.35 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 1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone is sourced from PubChem (CID 47356559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).