3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid

C12H15FO3S — CID 116852954

IUPAC3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCCOc1ccc(SCC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FO3S/c1-3-16-11-5-4-9(6-10(11)13)17-7-8(2)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyVZMWFKLZEICSGZ-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.04
Rot. Bonds6

About 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid

3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 116852954) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID116852954
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCCOc1ccc(SCC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FO3S/c1-3-16-11-5-4-9(6-10(11)13)17-7-8(2)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyVZMWFKLZEICSGZ-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
2-(2-ethoxy-5-sulfanylphenyl)propanoic acid
CID 134658458
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
CID 103996497
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 116942807
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid (CID 116852954) is 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid is CCOc1ccc(SCC(C)C(=O)O)cc1F.
What is the InChIKey of 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is VZMWFKLZEICSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-3-16-11-5-4-9(6-10(11)13)17-7-8(2)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid?
3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 258.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 116852954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).