imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid

C9H11F6N3O2S — CID 175724683

IUPACimino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1CCC(=O)O.[H]N=S(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF6NS/c1-9-5-4-8-6(9)2-3-7(10)11;3-1(4,5)10(9)2(6,7)8/h4-5H,2-3H2,1H3,(H,10,11);9H
InChIKeyQWKKSTOUMNOUAU-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.84
Rot. Bonds3

About imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid

imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 175724683) has the molecular formula C9H11F6N3O2S and a molecular weight of 339.26 g/mol. Its IUPAC name is imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Nameimino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID175724683
Molecular FormulaC9H11F6N3O2S
Molecular Weight339.26 g/mol
Exact Mass339.05
IUPAC Nameimino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1CCC(=O)O.[H]N=S(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF6NS/c1-9-5-4-8-6(9)2-3-7(10)11;3-1(4,5)10(9)2(6,7)8/h4-5H,2-3H2,1H3,(H,10,11);9H
InChIKeyQWKKSTOUMNOUAU-UHFFFAOYSA-N
XLogP2.84
TPSA78.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid (CID 175724683) is imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid is Cn1ccnc1CCC(=O)O.[H]N=S(C(F)(F)F)C(F)(F)F.
What is the InChIKey of imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is QWKKSTOUMNOUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2HF6NS/c1-9-5-4-8-6(9)2-3-7(10)11;3-1(4,5)10(9)2(6,7)8/h4-5H,2-3H2,1H3,(H,10,11);9H.
What are the key properties of imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid?
imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 339.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-bis(trifluoromethyl)-λ4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 175724683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).