2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C16H13ClO3S — CID 62779685

IUPAC2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13ClO3S/c17-12-2-1-3-13(9-12)21-10-14(18)11-4-5-15-16(8-11)20-7-6-19-15/h1-5,8-9H,6-7,10H2
InChIKeyYSCRVVTXSWLUOW-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.09
Rot. Bonds4

About 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 62779685) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID62779685
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13ClO3S/c17-12-2-1-3-13(9-12)21-10-14(18)11-4-5-15-16(8-11)20-7-6-19-15/h1-5,8-9H,6-7,10H2
InChIKeyYSCRVVTXSWLUOW-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
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-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
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
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 55359731
1-(3-chlorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43411868
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459
1-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17401350

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 62779685) is 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1cccc(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is YSCRVVTXSWLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c17-12-2-1-3-13(9-12)21-10-14(18)11-4-5-15-16(8-11)20-7-6-19-15/h1-5,8-9H,6-7,10H2.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 320.80 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 62779685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).