5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid

C11H13FO2S — CID 63674867

IUPAC5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyAPTIBMOVZNMZMY-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.27
Rot. Bonds4

About 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid

5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 63674867) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid
PubChem CID63674867
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyAPTIBMOVZNMZMY-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid (CID 63674867) is 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid is CC(C)CSc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is APTIBMOVZNMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid?
5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 63674867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).