5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid

C12H15FO2S — CID 107757927

IUPAC5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
SMILESCC(C)C(C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FO2S/c1-7(2)8(3)16-11-5-4-9(13)6-10(11)12(14)15/h4-8H,1-3H3,(H,14,15)
InChIKeyIJWSAMRDTPSGQO-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.66
Rot. Bonds4

About 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid

5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid (PubChem CID 107757927) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
PubChem CID107757927
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
SMILESCC(C)C(C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FO2S/c1-7(2)8(3)16-11-5-4-9(13)6-10(11)12(14)15/h4-8H,1-3H3,(H,14,15)
InChIKeyIJWSAMRDTPSGQO-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid (CID 107757927) is 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid is CC(C)C(C)Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The InChIKey is IJWSAMRDTPSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-7(2)8(3)16-11-5-4-9(13)6-10(11)12(14)15/h4-8H,1-3H3,(H,14,15).
What are the key properties of 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid?
5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid has a molecular weight of 242.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107757927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).