1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide

C8H12F3N3O2S2 — CID 57261786

IUPAC1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
SMILESO=S(=O)(NCCCC(S)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C8H12F3N3O2S2/c9-8(10,11)18(15,16)14-3-1-2-6(17)7-12-4-5-13-7/h4-6,14,17H,1-3H2,(H,12,13)
InChIKeyJOWRSPIIXZSEEL-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.60
Rot. Bonds6

About 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide

1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide (PubChem CID 57261786) has the molecular formula C8H12F3N3O2S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
PubChem CID57261786
Molecular FormulaC8H12F3N3O2S2
Molecular Weight303.33 g/mol
Exact Mass303.03
IUPAC Name1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
SMILESO=S(=O)(NCCCC(S)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C8H12F3N3O2S2/c9-8(10,11)18(15,16)14-3-1-2-6(17)7-12-4-5-13-7/h4-6,14,17H,1-3H2,(H,12,13)
InChIKeyJOWRSPIIXZSEEL-UHFFFAOYSA-N
XLogP1.60
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide (CID 57261786) is 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide is O=S(=O)(NCCCC(S)c1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
The InChIKey is JOWRSPIIXZSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S2/c9-8(10,11)18(15,16)14-3-1-2-6(17)7-12-4-5-13-7/h4-6,14,17H,1-3H2,(H,12,13).
What are the key properties of 1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide has a molecular weight of 303.33 g/mol, XLogP of 1.60, 6 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-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide is sourced from PubChem (CID 57261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).