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

C6H8F3N3O2S2 — CID 57194243

IUPAC1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide
SMILESO=S(=O)(NCC(S)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O2S2/c7-6(8,9)16(13,14)12-3-4(15)5-10-1-2-11-5/h1-2,4,12,15H,3H2,(H,10,11)
InChIKeyZILDKHGUPBGEBO-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.82
Rot. Bonds4

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

1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide (PubChem CID 57194243) has the molecular formula C6H8F3N3O2S2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide
PubChem CID57194243
Molecular FormulaC6H8F3N3O2S2
Molecular Weight275.28 g/mol
Exact Mass275.00
IUPAC Name1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide
SMILESO=S(=O)(NCC(S)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O2S2/c7-6(8,9)16(13,14)12-3-4(15)5-10-1-2-11-5/h1-2,4,12,15H,3H2,(H,10,11)
InChIKeyZILDKHGUPBGEBO-UHFFFAOYSA-N
XLogP0.82
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.82
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-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide (CID 57194243) is 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide is O=S(=O)(NCC(S)c1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide?
The InChIKey is ZILDKHGUPBGEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2S2/c7-6(8,9)16(13,14)12-3-4(15)5-10-1-2-11-5/h1-2,4,12,15H,3H2,(H,10,11).
What are the key properties of 1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide has a molecular weight of 275.28 g/mol, XLogP of 0.82, 4 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-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]methanesulfonamide is sourced from PubChem (CID 57194243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).