1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol

C12H17NO3S — CID 82175792

IUPAC1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
SMILESCC(O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H17NO3S/c1-9(14)11-4-3-10-5-6-13(17(2,15)16)8-12(10)7-11/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeySJVVEXNPYPLNPZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.06
Rot. Bonds2

About 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol

1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol (PubChem CID 82175792) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol.

Molecular Properties

Compound Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
PubChem CID82175792
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
SMILESCC(O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H17NO3S/c1-9(14)11-4-3-10-5-6-13(17(2,15)16)8-12(10)7-11/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeySJVVEXNPYPLNPZ-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol?
The IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol (CID 82175792) is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol.
What is the SMILES notation for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol?
The canonical SMILES for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol is CC(O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2.
What is the InChIKey of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol?
The InChIKey is SJVVEXNPYPLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(14)11-4-3-10-5-6-13(17(2,15)16)8-12(10)7-11/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol?
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol has a molecular weight of 255.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol is sourced from PubChem (CID 82175792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).