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

C12H13ClF2O3S — CID 81222473

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C12H13ClF2O3S/c1-12(2,10(16)17)19-6-7-5-8(13)3-4-9(7)18-11(14)15/h3-5,11H,6H2,1-2H3,(H,16,17)
InChIKeyPWDBXBZQSMOTMF-UHFFFAOYSA-N
MW310.75 g/mol
LogP4.04
Rot. Bonds6

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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81222473) has the molecular formula C12H13ClF2O3S and a molecular weight of 310.75 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID81222473
Molecular FormulaC12H13ClF2O3S
Molecular Weight310.75 g/mol
Exact Mass310.02
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C12H13ClF2O3S/c1-12(2,10(16)17)19-6-7-5-8(13)3-4-9(7)18-11(14)15/h3-5,11H,6H2,1-2H3,(H,16,17)
InChIKeyPWDBXBZQSMOTMF-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 54.04
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]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid (CID 81222473) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1cc(Cl)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is PWDBXBZQSMOTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O3S/c1-12(2,10(16)17)19-6-7-5-8(13)3-4-9(7)18-11(14)15/h3-5,11H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 310.75 g/mol, XLogP of 4.04, 6 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]-2-methylpropanoic acid is sourced from PubChem (CID 81222473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).