1-bromo-2-chloro-3-ethylsulfanylbenzene

C8H8BrClS — CID 91875923

IUPAC1-bromo-2-chloro-3-ethylsulfanylbenzene
SMILESCCSc1cccc(Br)c1Cl
InChIInChI=1S/C8H8BrClS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
InChIKeyOFCMUXQOYATBEJ-UHFFFAOYSA-N
MW251.58 g/mol
LogP4.21
Rot. Bonds2

About 1-bromo-2-chloro-3-ethylsulfanylbenzene

1-bromo-2-chloro-3-ethylsulfanylbenzene (PubChem CID 91875923) has the molecular formula C8H8BrClS and a molecular weight of 251.58 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-ethylsulfanylbenzene
PubChem CID91875923
Molecular FormulaC8H8BrClS
Molecular Weight251.58 g/mol
Exact Mass249.92
IUPAC Name1-bromo-2-chloro-3-ethylsulfanylbenzene
SMILESCCSc1cccc(Br)c1Cl
InChIInChI=1S/C8H8BrClS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
InChIKeyOFCMUXQOYATBEJ-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-ethylsulfanylbenzene?
The IUPAC name of 1-bromo-2-chloro-3-ethylsulfanylbenzene (CID 91875923) is 1-bromo-2-chloro-3-ethylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-chloro-3-ethylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-chloro-3-ethylsulfanylbenzene is CCSc1cccc(Br)c1Cl.
What is the InChIKey of 1-bromo-2-chloro-3-ethylsulfanylbenzene?
The InChIKey is OFCMUXQOYATBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3.
What are the key properties of 1-bromo-2-chloro-3-ethylsulfanylbenzene?
1-bromo-2-chloro-3-ethylsulfanylbenzene has a molecular weight of 251.58 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-ethylsulfanylbenzene is sourced from PubChem (CID 91875923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).