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

C13H17FO2S — CID 107760822

IUPAC5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
SMILESCCC(C)CSCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FO2S/c1-3-9(2)7-17-8-10-4-5-11(14)6-12(10)13(15)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyITBROKULBVAVOO-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.80
Rot. Bonds6

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

5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid (PubChem CID 107760822) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
PubChem CID107760822
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
SMILESCCC(C)CSCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FO2S/c1-3-9(2)7-17-8-10-4-5-11(14)6-12(10)13(15)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyITBROKULBVAVOO-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988
1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752657
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
1-[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]ethanone
CID 107750480
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754379
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
CID 107752707
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid (CID 107760822) is 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid is CCC(C)CSCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid?
The InChIKey is ITBROKULBVAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-3-9(2)7-17-8-10-4-5-11(14)6-12(10)13(15)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid?
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107760822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).