4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol

C13H17NOS — CID 163598827

IUPAC4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol
SMILESCSC(C)CC1=CNC(O)c2ccccc21
InChIInChI=1S/C13H17NOS/c1-9(16-2)7-10-8-14-13(15)12-6-4-3-5-11(10)12/h3-6,8-9,13-15H,7H2,1-2H3
InChIKeyGVVQGRNNNHPIJF-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.76
Rot. Bonds3

About 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol

4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol (PubChem CID 163598827) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol.

Molecular Properties

Compound Name4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol
PubChem CID163598827
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol
SMILESCSC(C)CC1=CNC(O)c2ccccc21
InChIInChI=1S/C13H17NOS/c1-9(16-2)7-10-8-14-13(15)12-6-4-3-5-11(10)12/h3-6,8-9,13-15H,7H2,1-2H3
InChIKeyGVVQGRNNNHPIJF-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol?
The IUPAC name of 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol (CID 163598827) is 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol.
What is the SMILES notation for 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol?
The canonical SMILES for 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol is CSC(C)CC1=CNC(O)c2ccccc21.
What is the InChIKey of 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol?
The InChIKey is GVVQGRNNNHPIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(16-2)7-10-8-14-13(15)12-6-4-3-5-11(10)12/h3-6,8-9,13-15H,7H2,1-2H3.
What are the key properties of 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol?
4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol has a molecular weight of 235.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylpropyl)-1,2-dihydroisoquinolin-1-ol is sourced from PubChem (CID 163598827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).