1-bromo-2-fluoro-3-methylsulfanylbenzene

C7H6BrFS — CID 57448064

IUPAC1-bromo-2-fluoro-3-methylsulfanylbenzene
SMILESCSc1cccc(Br)c1F
InChIInChI=1S/C7H6BrFS/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
InChIKeyRVQLFQFWADGUTI-UHFFFAOYSA-N
MW221.09 g/mol
LogP3.31
Rot. Bonds1

About 1-bromo-2-fluoro-3-methylsulfanylbenzene

1-bromo-2-fluoro-3-methylsulfanylbenzene (PubChem CID 57448064) has the molecular formula C7H6BrFS and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-methylsulfanylbenzene
PubChem CID57448064
Molecular FormulaC7H6BrFS
Molecular Weight221.09 g/mol
Exact Mass219.94
IUPAC Name1-bromo-2-fluoro-3-methylsulfanylbenzene
SMILESCSc1cccc(Br)c1F
InChIInChI=1S/C7H6BrFS/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
InChIKeyRVQLFQFWADGUTI-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-methylsulfanylbenzene?
The IUPAC name of 1-bromo-2-fluoro-3-methylsulfanylbenzene (CID 57448064) is 1-bromo-2-fluoro-3-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-fluoro-3-methylsulfanylbenzene is CSc1cccc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-3-methylsulfanylbenzene?
The InChIKey is RVQLFQFWADGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFS/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3.
What are the key properties of 1-bromo-2-fluoro-3-methylsulfanylbenzene?
1-bromo-2-fluoro-3-methylsulfanylbenzene has a molecular weight of 221.09 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-methylsulfanylbenzene is sourced from PubChem (CID 57448064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).