2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid

C18H19ClO3S — CID 10315908

IUPAC2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cccc(OCCc2ccc(Cl)cc2)c1)C(=O)O
InChIInChI=1S/C18H19ClO3S/c1-18(2,17(20)21)23-16-5-3-4-15(12-16)22-11-10-13-6-8-14(19)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyOTLFMBASBKXJNW-UHFFFAOYSA-N
MW350.87 g/mol
LogP4.92
Rot. Bonds7

About 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid

2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 10315908) has the molecular formula C18H19ClO3S and a molecular weight of 350.87 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID10315908
Molecular FormulaC18H19ClO3S
Molecular Weight350.87 g/mol
Exact Mass350.07
IUPAC Name2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cccc(OCCc2ccc(Cl)cc2)c1)C(=O)O
InChIInChI=1S/C18H19ClO3S/c1-18(2,17(20)21)23-16-5-3-4-15(12-16)22-11-10-13-6-8-14(19)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyOTLFMBASBKXJNW-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-Chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one
CID 118723149
5-(2-Chlorophenyl)sulfanyl-2-(3-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one
CID 118723150
Propanoic acid, 2-(4-((4-chlorophenyl)methylthio)phenoxy)-2-methyl-, ethyl ester
CID 3054626
Butanoic acid, 2-(4-(((4-chlorophenyl)methyl)thio)phenoxy)-2-methyl-, ethyl ester, (+-)-
CID 3054627
Pentanoic acid, 2-(4-(((4-chlorophenyl)methyl)thio)phenoxy)-2-methyl-, ethyl ester, (+-)-
CID 3054628
1-Chloro-4-[[4-(methylthio)phenoxy]methyl]benzene
CID 19797095
[2-[[5-Chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626545
2-(4-Chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfanyloxane
CID 144945942
1-Chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene
CID 162413082
(E)-3-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 176422472
2-[5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-propylphenyl]sulfanylpropanoic acid
CID 153748956
2-[2-Butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
CID 153748959

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid (CID 10315908) is 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1cccc(OCCc2ccc(Cl)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is OTLFMBASBKXJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3S/c1-18(2,17(20)21)23-16-5-3-4-15(12-16)22-11-10-13-6-8-14(19)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid?
2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 350.87 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 10315908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).