4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

C11H11BrO2S2 — CID 117172666

IUPAC4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCCSCC1=Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H11BrO2S2/c1-2-15-7-8-6-9-10(12)4-3-5-11(9)16(8,13)14/h3-6H,2,7H2,1H3
InChIKeyHCFFQHBOXKXSEW-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.33
Rot. Bonds3

About 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117172666) has the molecular formula C11H11BrO2S2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117172666
Molecular FormulaC11H11BrO2S2
Molecular Weight319.25 g/mol
Exact Mass317.94
IUPAC Name4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCCSCC1=Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H11BrO2S2/c1-2-15-7-8-6-9-10(12)4-3-5-11(9)16(8,13)14/h3-6H,2,7H2,1H3
InChIKeyHCFFQHBOXKXSEW-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (CID 117172666) is 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is CCSCC1=Cc2c(Br)cccc2S1(=O)=O.
What is the InChIKey of 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is HCFFQHBOXKXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2S2/c1-2-15-7-8-6-9-10(12)4-3-5-11(9)16(8,13)14/h3-6H,2,7H2,1H3.
What are the key properties of 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 319.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117172666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).