1-bromo-4-ethylsulfanylbenzene

C8H9BrS — CID 7006650

IUPAC1-bromo-4-ethylsulfanylbenzene
SMILESCCSc1ccc(Br)cc1
InChIInChI=1S/C8H9BrS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyCTFHVAKXUMMGOC-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.56
Rot. Bonds2

About 1-bromo-4-ethylsulfanylbenzene

1-bromo-4-ethylsulfanylbenzene (PubChem CID 7006650) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 1-bromo-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-ethylsulfanylbenzene
PubChem CID7006650
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name1-bromo-4-ethylsulfanylbenzene
SMILESCCSc1ccc(Br)cc1
InChIInChI=1S/C8H9BrS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyCTFHVAKXUMMGOC-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylsulfanylbenzene?
The IUPAC name of 1-bromo-4-ethylsulfanylbenzene (CID 7006650) is 1-bromo-4-ethylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-ethylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-ethylsulfanylbenzene is CCSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-ethylsulfanylbenzene?
The InChIKey is CTFHVAKXUMMGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3.
What are the key properties of 1-bromo-4-ethylsulfanylbenzene?
1-bromo-4-ethylsulfanylbenzene has a molecular weight of 217.13 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylsulfanylbenzene is sourced from PubChem (CID 7006650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).