2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid

C13H15ClF2O3S — CID 105353870

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C13H15ClF2O3S/c1-7(2)11(12(17)18)20-6-8-5-9(14)3-4-10(8)19-13(15)16/h3-5,7,11,13H,6H2,1-2H3,(H,17,18)
InChIKeyLJWMDBBYKDYWRX-UHFFFAOYSA-N
MW324.78 g/mol
LogP4.28
Rot. Bonds7

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353870) has the molecular formula C13H15ClF2O3S and a molecular weight of 324.78 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid
PubChem CID105353870
Molecular FormulaC13H15ClF2O3S
Molecular Weight324.78 g/mol
Exact Mass324.04
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C13H15ClF2O3S/c1-7(2)11(12(17)18)20-6-8-5-9(14)3-4-10(8)19-13(15)16/h3-5,7,11,13H,6H2,1-2H3,(H,17,18)
InChIKeyLJWMDBBYKDYWRX-UHFFFAOYSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid (CID 105353870) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1cc(Cl)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is LJWMDBBYKDYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2O3S/c1-7(2)11(12(17)18)20-6-8-5-9(14)3-4-10(8)19-13(15)16/h3-5,7,11,13H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 324.78 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).