6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine

C11H13ClO4S2 — CID 56824030

IUPAC6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)CCSc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C11H13ClO4S2/c1-18(13,14)5-4-17-11-7-10-9(6-8(11)12)15-2-3-16-10/h6-7H,2-5H2,1H3
InChIKeyQQFGQXPJJCJEDW-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.25
Rot. Bonds4

About 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine

6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 56824030) has the molecular formula C11H13ClO4S2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID56824030
Molecular FormulaC11H13ClO4S2
Molecular Weight308.81 g/mol
Exact Mass307.99
IUPAC Name6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)CCSc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C11H13ClO4S2/c1-18(13,14)5-4-17-11-7-10-9(6-8(11)12)15-2-3-16-10/h6-7H,2-5H2,1H3
InChIKeyQQFGQXPJJCJEDW-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine (CID 56824030) is 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine is CS(=O)(=O)CCSc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QQFGQXPJJCJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S2/c1-18(13,14)5-4-17-11-7-10-9(6-8(11)12)15-2-3-16-10/h6-7H,2-5H2,1H3.
What are the key properties of 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 308.81 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 56824030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).