1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C13H12N2O3S3 — CID 2747334

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCSc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H12N2O3S3/c1-19-12-14-15-13(21-12)20-7-9(16)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6H,4-5,7H2,1H3
InChIKeyOPGZOMRTFAXZFZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.01
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2747334) has the molecular formula C13H12N2O3S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID2747334
Molecular FormulaC13H12N2O3S3
Molecular Weight340.45 g/mol
Exact Mass340.00
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCSc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H12N2O3S3/c1-19-12-14-15-13(21-12)20-7-9(16)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6H,4-5,7H2,1H3
InChIKeyOPGZOMRTFAXZFZ-UHFFFAOYSA-N
XLogP3.01
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2747334) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is CSc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is OPGZOMRTFAXZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S3/c1-19-12-14-15-13(21-12)20-7-9(16)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 340.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2747334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).