1-bromo-3-ethoxy-5-methylsulfanylbenzene

C9H11BrOS — CID 164894269

IUPAC1-bromo-3-ethoxy-5-methylsulfanylbenzene
SMILESCCOc1cc(Br)cc(SC)c1
InChIInChI=1S/C9H11BrOS/c1-3-11-8-4-7(10)5-9(6-8)12-2/h4-6H,3H2,1-2H3
InChIKeyDZINXGHLRODKHE-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.57
Rot. Bonds3

About 1-bromo-3-ethoxy-5-methylsulfanylbenzene

1-bromo-3-ethoxy-5-methylsulfanylbenzene (PubChem CID 164894269) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-bromo-3-ethoxy-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-ethoxy-5-methylsulfanylbenzene
PubChem CID164894269
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name1-bromo-3-ethoxy-5-methylsulfanylbenzene
SMILESCCOc1cc(Br)cc(SC)c1
InChIInChI=1S/C9H11BrOS/c1-3-11-8-4-7(10)5-9(6-8)12-2/h4-6H,3H2,1-2H3
InChIKeyDZINXGHLRODKHE-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethoxy-5-methylsulfanylbenzene?
The IUPAC name of 1-bromo-3-ethoxy-5-methylsulfanylbenzene (CID 164894269) is 1-bromo-3-ethoxy-5-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3-ethoxy-5-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-3-ethoxy-5-methylsulfanylbenzene is CCOc1cc(Br)cc(SC)c1.
What is the InChIKey of 1-bromo-3-ethoxy-5-methylsulfanylbenzene?
The InChIKey is DZINXGHLRODKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-3-11-8-4-7(10)5-9(6-8)12-2/h4-6H,3H2,1-2H3.
What are the key properties of 1-bromo-3-ethoxy-5-methylsulfanylbenzene?
1-bromo-3-ethoxy-5-methylsulfanylbenzene has a molecular weight of 247.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethoxy-5-methylsulfanylbenzene is sourced from PubChem (CID 164894269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).