2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate

C12H16NO2S- — CID 22958586

IUPAC2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate
SMILESCC(C)N1CCc2ccc(S(=O)[O-])cc2C1
InChIInChI=1S/C12H17NO2S/c1-9(2)13-6-5-10-3-4-12(16(14)15)7-11(10)8-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15)/p-1
InChIKeyWNGWXOLITKTVHU-UHFFFAOYSA-M
MW238.33 g/mol
LogP1.69
Rot. Bonds2

About 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate

2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate (PubChem CID 22958586) has the molecular formula C12H16NO2S- and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate.

Molecular Properties

Compound Name2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate
PubChem CID22958586
Molecular FormulaC12H16NO2S-
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate
SMILESCC(C)N1CCc2ccc(S(=O)[O-])cc2C1
InChIInChI=1S/C12H17NO2S/c1-9(2)13-6-5-10-3-4-12(16(14)15)7-11(10)8-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15)/p-1
InChIKeyWNGWXOLITKTVHU-UHFFFAOYSA-M
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate?
The IUPAC name of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate (CID 22958586) is 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate.
What is the SMILES notation for 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate?
The canonical SMILES for 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate is CC(C)N1CCc2ccc(S(=O)[O-])cc2C1.
What is the InChIKey of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate?
The InChIKey is WNGWXOLITKTVHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)13-6-5-10-3-4-12(16(14)15)7-11(10)8-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate?
2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate has a molecular weight of 238.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate is sourced from PubChem (CID 22958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).