2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid

C7H10F3NO3S2 — CID 115731477

IUPAC2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CSC(F)(F)F
InChIInChI=1S/C7H10F3NO3S2/c8-7(9,10)16-3-5(12)11-1-2-15-4-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyUVKATGKHRQWSCO-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.17
Rot. Bonds7

About 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 115731477) has the molecular formula C7H10F3NO3S2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID115731477
Molecular FormulaC7H10F3NO3S2
Molecular Weight277.29 g/mol
Exact Mass277.01
IUPAC Name2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CSC(F)(F)F
InChIInChI=1S/C7H10F3NO3S2/c8-7(9,10)16-3-5(12)11-1-2-15-4-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyUVKATGKHRQWSCO-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
CID 115731468
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
N-[3-(methylamino)propyl]-2-(trifluoromethylsulfanyl)acetamide;hydrochloride
CID 119430355
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 115731360
2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242709
2-[2-[[2-(3,4-difluorophenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 120526546
2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
CID 104767653
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
CID 119242380
2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
CID 107846497
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid (CID 115731477) is 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CSC(F)(F)F.
What is the InChIKey of 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is UVKATGKHRQWSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S2/c8-7(9,10)16-3-5(12)11-1-2-15-4-6(13)14/h1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 277.29 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 115731477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).