1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone

C10H8O3S — CID 84780162

IUPAC1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone
SMILESCC(=O)c1cccc2c1OC(=S)OC2
InChIInChI=1S/C10H8O3S/c1-6(11)8-4-2-3-7-5-12-10(14)13-9(7)8/h2-4H,5H2,1H3
InChIKeyULBHIHLQXYUUKS-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.08
Rot. Bonds1

About 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone

1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone (PubChem CID 84780162) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone.

Molecular Properties

Compound Name1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone
PubChem CID84780162
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone
SMILESCC(=O)c1cccc2c1OC(=S)OC2
InChIInChI=1S/C10H8O3S/c1-6(11)8-4-2-3-7-5-12-10(14)13-9(7)8/h2-4H,5H2,1H3
InChIKeyULBHIHLQXYUUKS-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-sulfanylidene-4H-1,3-benzodioxin-5-yl)ethanone
CID 84780163
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
1-(6-acetyl-10H-phenoxazin-4-yl)ethanone
CID 21276359
9H-xanthene-4,5-dicarboxamide
CID 162768624
1-(2-acetylphenyl)ethanone;methane
CID 158210616
9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230846
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione
CID 142093099
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
3-acetyl-2-hydroxybenzaldehyde
CID 10975813
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
1-spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-ylethanone
CID 144506511
8-acetyl-3,4-dihydro-1H-quinazolin-2-one
CID 84771465

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone?
The IUPAC name of 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone (CID 84780162) is 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone.
What is the SMILES notation for 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone?
The canonical SMILES for 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone is CC(=O)c1cccc2c1OC(=S)OC2.
What is the InChIKey of 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone?
The InChIKey is ULBHIHLQXYUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c1-6(11)8-4-2-3-7-5-12-10(14)13-9(7)8/h2-4H,5H2,1H3.
What are the key properties of 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone?
1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone has a molecular weight of 208.24 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone is sourced from PubChem (CID 84780162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).