1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid

C9H11NO2S — CID 57470154

IUPAC1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid
SMILESO=S(O)C1NCCc2ccccc21
InChIInChI=1S/C9H11NO2S/c11-13(12)9-8-4-2-1-3-7(8)5-6-10-9/h1-4,9-10H,5-6H2,(H,11,12)
InChIKeyQOQMJLWHZLOLDH-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.05
Rot. Bonds1

About 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid

1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid (PubChem CID 57470154) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid
PubChem CID57470154
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid
SMILESO=S(O)C1NCCc2ccccc21
InChIInChI=1S/C9H11NO2S/c11-13(12)9-8-4-2-1-3-7(8)5-6-10-9/h1-4,9-10H,5-6H2,(H,11,12)
InChIKeyQOQMJLWHZLOLDH-UHFFFAOYSA-N
XLogP1.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid?
The IUPAC name of 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid (CID 57470154) is 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid is O=S(O)C1NCCc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid?
The InChIKey is QOQMJLWHZLOLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-13(12)9-8-4-2-1-3-7(8)5-6-10-9/h1-4,9-10H,5-6H2,(H,11,12).
What are the key properties of 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid?
1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid has a molecular weight of 197.26 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid is sourced from PubChem (CID 57470154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).