3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid

C9H8BrFO2S — CID 116852893

IUPAC3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFO2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyIBNNXZMSRGABKB-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.15
Rot. Bonds4

About 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid

3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid (PubChem CID 116852893) has the molecular formula C9H8BrFO2S and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
PubChem CID116852893
Molecular FormulaC9H8BrFO2S
Molecular Weight279.13 g/mol
Exact Mass277.94
IUPAC Name3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFO2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyIBNNXZMSRGABKB-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid (CID 116852893) is 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid is O=C(O)CCSc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is IBNNXZMSRGABKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid?
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 279.13 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).