2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol

C10H13NO3S — CID 42609838

IUPAC2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCS(=O)(=O)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C10H13NO3S/c1-15(13,14)11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3
InChIKeyUQUVGFXRCJRBSJ-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.71
Rot. Bonds1

About 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol

2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 42609838) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID42609838
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCS(=O)(=O)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C10H13NO3S/c1-15(13,14)11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3
InChIKeyUQUVGFXRCJRBSJ-UHFFFAOYSA-N
XLogP0.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 42609838) is 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol is CS(=O)(=O)N1CCc2cc(O)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is UQUVGFXRCJRBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15(13,14)11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol?
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 227.28 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 42609838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).