3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline

C12H10F3NOS — CID 126629916

IUPAC3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline
SMILESCCc1cc2cc(OSC(F)(F)F)ccc2cn1
InChIInChI=1S/C12H10F3NOS/c1-2-10-5-9-6-11(17-18-12(13,14)15)4-3-8(9)7-16-10/h3-7H,2H2,1H3
InChIKeyPCWXJAQUFPQGLW-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.34
Rot. Bonds3

About 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline

3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline (PubChem CID 126629916) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline.

Molecular Properties

Compound Name3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline
PubChem CID126629916
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline
SMILESCCc1cc2cc(OSC(F)(F)F)ccc2cn1
InChIInChI=1S/C12H10F3NOS/c1-2-10-5-9-6-11(17-18-12(13,14)15)4-3-8(9)7-16-10/h3-7H,2H2,1H3
InChIKeyPCWXJAQUFPQGLW-UHFFFAOYSA-N
XLogP4.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline?
The IUPAC name of 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline (CID 126629916) is 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline.
What is the SMILES notation for 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline?
The canonical SMILES for 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline is CCc1cc2cc(OSC(F)(F)F)ccc2cn1.
What is the InChIKey of 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline?
The InChIKey is PCWXJAQUFPQGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c1-2-10-5-9-6-11(17-18-12(13,14)15)4-3-8(9)7-16-10/h3-7H,2H2,1H3.
What are the key properties of 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline?
3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline has a molecular weight of 273.28 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline is sourced from PubChem (CID 126629916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).