2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid

C12H15FO3S — CID 63100133

IUPAC2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
SMILESCCOC(CCSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FO3S/c1-2-16-11(12(14)15)7-8-17-10-5-3-9(13)4-6-10/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyZZTZVGROHFDLKL-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.80
Rot. Bonds7

About 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid

2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid (PubChem CID 63100133) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
PubChem CID63100133
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
SMILESCCOC(CCSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FO3S/c1-2-16-11(12(14)15)7-8-17-10-5-3-9(13)4-6-10/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyZZTZVGROHFDLKL-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63099476
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
CID 63099819
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63098055
2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
CID 63098255
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
CID 63098237
2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63097909
2-ethoxy-3-(2-fluorophenyl)sulfanylpropanoic acid
CID 63099095
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid (CID 63100133) is 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid is CCOC(CCSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is ZZTZVGROHFDLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-2-16-11(12(14)15)7-8-17-10-5-3-9(13)4-6-10/h3-6,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid?
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 63100133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).