2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid

C6H11F2NO2S — CID 81218509

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
SMILESCN(C)CCSC(F)(F)C(=O)O
InChIInChI=1S/C6H11F2NO2S/c1-9(2)3-4-12-6(7,8)5(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyWANBGKRXLXAFSP-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.96
Rot. Bonds5

About 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid

2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid (PubChem CID 81218509) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
PubChem CID81218509
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
SMILESCN(C)CCSC(F)(F)C(=O)O
InChIInChI=1S/C6H11F2NO2S/c1-9(2)3-4-12-6(7,8)5(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyWANBGKRXLXAFSP-UHFFFAOYSA-N
XLogP0.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid (CID 81218509) is 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid is CN(C)CCSC(F)(F)C(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
The InChIKey is WANBGKRXLXAFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c1-9(2)3-4-12-6(7,8)5(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid has a molecular weight of 199.22 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 81218509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).