2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid

C14H18O4S — CID 117453838

IUPAC2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCOc1ccc(C2(CC(=O)O)CC2)c(SC)c1OC
InChIInChI=1S/C14H18O4S/c1-17-10-5-4-9(13(19-3)12(10)18-2)14(6-7-14)8-11(15)16/h4-5H,6-8H2,1-3H3,(H,15,16)
InChIKeyUIEQCEYZAOYFPG-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.93
Rot. Bonds6

About 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid

2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid (PubChem CID 117453838) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid
PubChem CID117453838
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCOc1ccc(C2(CC(=O)O)CC2)c(SC)c1OC
InChIInChI=1S/C14H18O4S/c1-17-10-5-4-9(13(19-3)12(10)18-2)14(6-7-14)8-11(15)16/h4-5H,6-8H2,1-3H3,(H,15,16)
InChIKeyUIEQCEYZAOYFPG-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-[2,4-dimethoxy-3-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449951
2-[1-(3-fluoro-4-hydroxy-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800393
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
2-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]acetic acid
CID 84789631
2-[1-(2,6-dimethoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117379119
2-[1-[2,3-dimethoxy-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449952
2-[1-(3-methoxy-2-propan-2-yloxyphenyl)cyclopropyl]acetic acid
CID 117415115
2-[1-[2,3-dimethoxy-6-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449947
1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopentan-1-amine
CID 117422276
2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
2-[1-(5-tert-butyl-2-methoxyphenyl)cyclopropyl]acetic acid
CID 117410634

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid (CID 117453838) is 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid is COc1ccc(C2(CC(=O)O)CC2)c(SC)c1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid?
The InChIKey is UIEQCEYZAOYFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-10-5-4-9(13(19-3)12(10)18-2)14(6-7-14)8-11(15)16/h4-5H,6-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid?
2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117453838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).