2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate

C10H8F3IO3S — CID 50916880

IUPAC2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
SMILESCc1cc2ccccc2[s+]1C(F)(F)F.[O-][I+2]([O-])[O-]
InChIInChI=1S/C10H8F3S.IO3/c1-7-6-8-4-2-3-5-9(8)14(7)10(11,12)13;2-1(3)4/h2-6H,1H3;/q+1;-1
InChIKeyJNNTXWPSQVSUNC-UHFFFAOYSA-N
MW392.14 g/mol
LogP-2.19
Rot. Bonds

About 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate

2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate (PubChem CID 50916880) has the molecular formula C10H8F3IO3S and a molecular weight of 392.14 g/mol. Its IUPAC name is 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate.

Molecular Properties

Compound Name2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
PubChem CID50916880
Molecular FormulaC10H8F3IO3S
Molecular Weight392.14 g/mol
Exact Mass391.92
IUPAC Name2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
SMILESCc1cc2ccccc2[s+]1C(F)(F)F.[O-][I+2]([O-])[O-]
InChIInChI=1S/C10H8F3S.IO3/c1-7-6-8-4-2-3-5-9(8)14(7)10(11,12)13;2-1(3)4/h2-6H,1H3;/q+1;-1
InChIKeyJNNTXWPSQVSUNC-UHFFFAOYSA-N
XLogP-2.19
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
The IUPAC name of 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate (CID 50916880) is 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate.
What is the SMILES notation for 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
The canonical SMILES for 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate is Cc1cc2ccccc2[s+]1C(F)(F)F.[O-][I+2]([O-])[O-].
What is the InChIKey of 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
The InChIKey is JNNTXWPSQVSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3S.IO3/c1-7-6-8-4-2-3-5-9(8)14(7)10(11,12)13;2-1(3)4/h2-6H,1H3;/q+1;-1.
What are the key properties of 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate has a molecular weight of 392.14 g/mol, XLogP of -2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate is sourced from PubChem (CID 50916880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).