[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

C17H19NOS — CID 11245514

IUPAC[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILESCSc1ccc([C@@H]2c3ccccc3CN[C@H]2CO)cc1
InChIInChI=1S/C17H19NOS/c1-20-14-8-6-12(7-9-14)17-15-5-3-2-4-13(15)10-18-16(17)11-19/h2-9,16-19H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyHMGNGWQJPHBMHO-DLBZAZTESA-N
MW285.41 g/mol
LogP3.00
Rot. Bonds3

About [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol (PubChem CID 11245514) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
PubChem CID11245514
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILESCSc1ccc([C@@H]2c3ccccc3CN[C@H]2CO)cc1
InChIInChI=1S/C17H19NOS/c1-20-14-8-6-12(7-9-14)17-15-5-3-2-4-13(15)10-18-16(17)11-19/h2-9,16-19H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyHMGNGWQJPHBMHO-DLBZAZTESA-N
XLogP3.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol (CID 11245514) is [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol is CSc1ccc([C@@H]2c3ccccc3CN[C@H]2CO)cc1.
What is the InChIKey of [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
The InChIKey is HMGNGWQJPHBMHO-DLBZAZTESA-N. The full InChI is InChI=1S/C17H19NOS/c1-20-14-8-6-12(7-9-14)17-15-5-3-2-4-13(15)10-18-16(17)11-19/h2-9,16-19H,10-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol has a molecular weight of 285.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol is sourced from PubChem (CID 11245514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).