2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid

C10H11FO3S — CID 107675263

IUPAC2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
SMILESCSCCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H11FO3S/c1-15-5-4-14-7-2-3-8(10(12)13)9(11)6-7/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyDKFBCHIKLBHFFN-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.27
Rot. Bonds5

About 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid

2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid (PubChem CID 107675263) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
PubChem CID107675263
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
SMILESCSCCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H11FO3S/c1-15-5-4-14-7-2-3-8(10(12)13)9(11)6-7/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyDKFBCHIKLBHFFN-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
4-[2-(ethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675462
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid?
The IUPAC name of 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid (CID 107675263) is 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid?
The canonical SMILES for 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid is CSCCOc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid?
The InChIKey is DKFBCHIKLBHFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-15-5-4-14-7-2-3-8(10(12)13)9(11)6-7/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid?
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 107675263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).