5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole

C10H11BrO2S — CID 10446062

IUPAC5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
SMILESCCSCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H11BrO2S/c1-2-14-5-7-3-9-10(4-8(7)11)13-6-12-9/h3-4H,2,5-6H2,1H3
InChIKeyOSRUNOKKJHYGFP-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.43
Rot. Bonds3

About 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole

5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole (PubChem CID 10446062) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
PubChem CID10446062
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
SMILESCCSCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H11BrO2S/c1-2-14-5-7-3-9-10(4-8(7)11)13-6-12-9/h3-4H,2,5-6H2,1H3
InChIKeyOSRUNOKKJHYGFP-UHFFFAOYSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole (CID 10446062) is 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole is CCSCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole?
The InChIKey is OSRUNOKKJHYGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-2-14-5-7-3-9-10(4-8(7)11)13-6-12-9/h3-4H,2,5-6H2,1H3.
What are the key properties of 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole?
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole has a molecular weight of 275.17 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole is sourced from PubChem (CID 10446062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).