dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate

C11H14F3NO3S2 — CID 11381899

IUPACdimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate
SMILESCSc1ccccc1C=[N+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H14NS.CHF3O3S/c1-11(2)8-9-6-4-5-7-10(9)12-3;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyTZDJBEQBLJQDRP-UHFFFAOYSA-M
MW329.37 g/mol
LogP2.15
Rot. Bonds2

About dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate

dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate (PubChem CID 11381899) has the molecular formula C11H14F3NO3S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate
PubChem CID11381899
Molecular FormulaC11H14F3NO3S2
Molecular Weight329.37 g/mol
Exact Mass329.04
IUPAC Namedimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate
SMILESCSc1ccccc1C=[N+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H14NS.CHF3O3S/c1-11(2)8-9-6-4-5-7-10(9)12-3;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyTZDJBEQBLJQDRP-UHFFFAOYSA-M
XLogP2.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate (CID 11381899) is dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate is CSc1ccccc1C=[N+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The InChIKey is TZDJBEQBLJQDRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NS.CHF3O3S/c1-11(2)8-9-6-4-5-7-10(9)12-3;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate?
dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate has a molecular weight of 329.37 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2-methylsulfanylphenyl)methylidene]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 11381899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).