3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane

C13H17BrOS — CID 142393181

IUPAC3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane
SMILESCC.COc1cc2c(Br)c(C)sc2cc1C
InChIInChI=1S/C11H11BrOS.C2H6/c1-6-4-10-8(5-9(6)13-3)11(12)7(2)14-10;1-2/h4-5H,1-3H3;1-2H3
InChIKeyBKXWXHSYVQQJCL-UHFFFAOYSA-N
MW301.25 g/mol
LogP5.32
Rot. Bonds1

About 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane

3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane (PubChem CID 142393181) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane.

Molecular Properties

Compound Name3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane
PubChem CID142393181
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane
SMILESCC.COc1cc2c(Br)c(C)sc2cc1C
InChIInChI=1S/C11H11BrOS.C2H6/c1-6-4-10-8(5-9(6)13-3)11(12)7(2)14-10;1-2/h4-5H,1-3H3;1-2H3
InChIKeyBKXWXHSYVQQJCL-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.25
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane?
The IUPAC name of 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane (CID 142393181) is 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane.
What is the SMILES notation for 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane?
The canonical SMILES for 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane is CC.COc1cc2c(Br)c(C)sc2cc1C.
What is the InChIKey of 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane?
The InChIKey is BKXWXHSYVQQJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrOS.C2H6/c1-6-4-10-8(5-9(6)13-3)11(12)7(2)14-10;1-2/h4-5H,1-3H3;1-2H3.
What are the key properties of 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane?
3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane has a molecular weight of 301.25 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane is sourced from PubChem (CID 142393181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).