8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline

C10H10Cl3NOS — CID 23336581

IUPAC8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(c1cccc2c1CNCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NOS/c11-10(12,13)16(15)9-3-1-2-7-4-5-14-6-8(7)9/h1-3,14H,4-6H2
InChIKeyUYJLKEBMOJTVFF-UHFFFAOYSA-N
MW298.62 g/mol
LogP2.77
Rot. Bonds1

About 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline

8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 23336581) has the molecular formula C10H10Cl3NOS and a molecular weight of 298.62 g/mol. Its IUPAC name is 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID23336581
Molecular FormulaC10H10Cl3NOS
Molecular Weight298.62 g/mol
Exact Mass296.95
IUPAC Name8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(c1cccc2c1CNCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NOS/c11-10(12,13)16(15)9-3-1-2-7-4-5-14-6-8(7)9/h1-3,14H,4-6H2
InChIKeyUYJLKEBMOJTVFF-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline (CID 23336581) is 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline is O=S(c1cccc2c1CNCC2)C(Cl)(Cl)Cl.
What is the InChIKey of 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UYJLKEBMOJTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NOS/c11-10(12,13)16(15)9-3-1-2-7-4-5-14-6-8(7)9/h1-3,14H,4-6H2.
What are the key properties of 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline?
8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 298.62 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trichloromethylsulfinyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 23336581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).