5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid

C12H15FO3S — CID 66104988

IUPAC5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
SMILESCC(CO)CSCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FO3S/c1-8(5-14)6-17-7-9-2-3-10(13)4-11(9)12(15)16/h2-4,8,14H,5-7H2,1H3,(H,15,16)
InChIKeyWALZAFGBJXVLKG-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.39
Rot. Bonds6

About 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid

5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid (PubChem CID 66104988) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
PubChem CID66104988
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
SMILESCC(CO)CSCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FO3S/c1-8(5-14)6-17-7-9-2-3-10(13)4-11(9)12(15)16/h2-4,8,14H,5-7H2,1H3,(H,15,16)
InChIKeyWALZAFGBJXVLKG-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
CID 79672427
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
1-(4-fluorophenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropan-2-one
CID 66103856
3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 66104771
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293267

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid (CID 66104988) is 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid is CC(CO)CSCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid?
The InChIKey is WALZAFGBJXVLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-8(5-14)6-17-7-9-2-3-10(13)4-11(9)12(15)16/h2-4,8,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid?
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66104988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).