2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid

C19H20Cl2O3S — CID 68947001

IUPAC2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(Sc1ccc(OCCc2ccc(Cl)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C19H20Cl2O3S/c1-3-19(2,18(22)23)25-16-8-6-15(7-9-16)24-11-10-13-4-5-14(20)12-17(13)21/h4-9,12H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyPBVAMYIPNYWTRH-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.96
Rot. Bonds8

About 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid

2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid (PubChem CID 68947001) has the molecular formula C19H20Cl2O3S and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid
PubChem CID68947001
Molecular FormulaC19H20Cl2O3S
Molecular Weight399.34 g/mol
Exact Mass398.05
IUPAC Name2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(Sc1ccc(OCCc2ccc(Cl)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C19H20Cl2O3S/c1-3-19(2,18(22)23)25-16-8-6-15(7-9-16)24-11-10-13-4-5-14(20)12-17(13)21/h4-9,12H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyPBVAMYIPNYWTRH-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid (CID 68947001) is 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid is CCC(C)(Sc1ccc(OCCc2ccc(Cl)cc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid?
The InChIKey is PBVAMYIPNYWTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O3S/c1-3-19(2,18(22)23)25-16-8-6-15(7-9-16)24-11-10-13-4-5-14(20)12-17(13)21/h4-9,12H,3,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid?
2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid has a molecular weight of 399.34 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dichlorophenyl)ethoxy]phenyl]sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 68947001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).