3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid

C14H17FO3S — CID 117457873

IUPAC3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
SMILESCOc1c(SC)cc(F)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H17FO3S/c1-18-14-11(5-9(15)6-12(14)19-2)10(7-13(16)17)8-3-4-8/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyGJZDZAVSEDDUOO-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.52
Rot. Bonds6

About 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid

3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid (PubChem CID 117457873) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
PubChem CID117457873
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
SMILESCOc1c(SC)cc(F)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H17FO3S/c1-18-14-11(5-9(15)6-12(14)19-2)10(7-13(16)17)8-3-4-8/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyGJZDZAVSEDDUOO-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(4-fluoro-2-methoxy-3-methylphenyl)propanoic acid
CID 117383677
3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117446258
3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
3-cyclopropyl-3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117446254
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid
CID 117420226

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid (CID 117457873) is 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid is COc1c(SC)cc(F)cc1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid?
The InChIKey is GJZDZAVSEDDUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-18-14-11(5-9(15)6-12(14)19-2)10(7-13(16)17)8-3-4-8/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid?
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid has a molecular weight of 284.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117457873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).