3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid

C15H20O4S — CID 117477676

IUPAC3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)c(OC)cc1SC
InChIInChI=1S/C15H20O4S/c1-18-12-8-14(20-3)13(19-2)6-11(12)10(7-15(16)17)9-4-5-9/h6,8-10H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyRBVPECGGRSQFFE-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.39
Rot. Bonds7

About 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid

3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117477676) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
PubChem CID117477676
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)c(OC)cc1SC
InChIInChI=1S/C15H20O4S/c1-18-12-8-14(20-3)13(19-2)6-11(12)10(7-15(16)17)9-4-5-9/h6,8-10H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyRBVPECGGRSQFFE-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
CID 117495334
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 117410129
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
CID 117478149
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid (CID 117477676) is 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid is COc1cc(C(CC(=O)O)C2CC2)c(OC)cc1SC.
What is the InChIKey of 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is RBVPECGGRSQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-18-12-8-14(20-3)13(19-2)6-11(12)10(7-15(16)17)9-4-5-9/h6,8-10H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117477676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).