2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide

C11H13F3N2O2S2 — CID 63659392

IUPAC2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C11H13F3N2O2S2/c1-20(17,18)5-4-19-9-3-2-7(11(12,13)14)6-8(9)10(15)16/h2-3,6H,4-5H2,1H3,(H3,15,16)
InChIKeyOXNHDNOGGIBQKB-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.13
Rot. Bonds5

About 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide

2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 63659392) has the molecular formula C11H13F3N2O2S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID63659392
Molecular FormulaC11H13F3N2O2S2
Molecular Weight326.37 g/mol
Exact Mass326.04
IUPAC Name2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C11H13F3N2O2S2/c1-20(17,18)5-4-19-9-3-2-7(11(12,13)14)6-8(9)10(15)16/h2-3,6H,4-5H2,1H3,(H3,15,16)
InChIKeyOXNHDNOGGIBQKB-UHFFFAOYSA-N
XLogP2.13
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide (CID 63659392) is 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1SCCS(C)(=O)=O.
What is the InChIKey of 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is OXNHDNOGGIBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S2/c1-20(17,18)5-4-19-9-3-2-7(11(12,13)14)6-8(9)10(15)16/h2-3,6H,4-5H2,1H3,(H3,15,16).
What are the key properties of 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide?
2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 326.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 63659392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).