1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide

C7H10F3N3O2S2 — CID 57295475

IUPAC1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide
SMILESO=S(=O)(NCCC(S)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H10F3N3O2S2/c8-7(9,10)17(14,15)13-2-1-5(16)6-11-3-4-12-6/h3-5,13,16H,1-2H2,(H,11,12)
InChIKeyPHOSRELGXPVTHG-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.21
Rot. Bonds5

About 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide

1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide (PubChem CID 57295475) has the molecular formula C7H10F3N3O2S2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide
PubChem CID57295475
Molecular FormulaC7H10F3N3O2S2
Molecular Weight289.30 g/mol
Exact Mass289.02
IUPAC Name1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide
SMILESO=S(=O)(NCCC(S)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H10F3N3O2S2/c8-7(9,10)17(14,15)13-2-1-5(16)6-11-3-4-12-6/h3-5,13,16H,1-2H2,(H,11,12)
InChIKeyPHOSRELGXPVTHG-UHFFFAOYSA-N
XLogP1.21
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide (CID 57295475) is 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide is O=S(=O)(NCCC(S)c1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide?
The InChIKey is PHOSRELGXPVTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2S2/c8-7(9,10)17(14,15)13-2-1-5(16)6-11-3-4-12-6/h3-5,13,16H,1-2H2,(H,11,12).
What are the key properties of 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide has a molecular weight of 289.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(1H-imidazol-2-yl)-3-sulfanylpropyl]methanesulfonamide is sourced from PubChem (CID 57295475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).