2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid

C7H11F2NO3S — CID 104588526

IUPAC2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(CC(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C7H11F2NO3S/c1-10(2-5(8)9)6(11)3-14-4-7(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyDAINJFCDQKEZJK-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.53
Rot. Bonds6

About 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104588526) has the molecular formula C7H11F2NO3S and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104588526
Molecular FormulaC7H11F2NO3S
Molecular Weight227.23 g/mol
Exact Mass227.04
IUPAC Name2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(CC(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C7H11F2NO3S/c1-10(2-5(8)9)6(11)3-14-4-7(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyDAINJFCDQKEZJK-UHFFFAOYSA-N
XLogP0.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(((Diethylcarbamoyl)methyl)sulfanyl)acetic acid
CID 2497542
N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide
CID 58534917
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
CID 43091411
2-[(2-Propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258460
2-[(2-Methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79260852
2-[2-(Diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
CID 81218508
2-[2-(Dimethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
CID 81218509
2-{[2-(Trifluoroacetamido)ethyl]sulfanyl}acetic acid
CID 84421129
2-[2-Oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569539
2-[2-Oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569556
2-[2-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569559
2-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569773

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104588526) is 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid is CN(CC(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DAINJFCDQKEZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3S/c1-10(2-5(8)9)6(11)3-14-4-7(12)13/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 227.23 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104588526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).