1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol

C18H17NOS — CID 66087167

IUPAC1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol
SMILESCc1cccc(SCC(O)c2cccc3cnccc23)c1
InChIInChI=1S/C18H17NOS/c1-13-4-2-6-15(10-13)21-12-18(20)17-7-3-5-14-11-19-9-8-16(14)17/h2-11,18,20H,12H2,1H3
InChIKeyNGBWWTCAICWQDP-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.37
Rot. Bonds4

About 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol

1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol (PubChem CID 66087167) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol
PubChem CID66087167
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol
SMILESCc1cccc(SCC(O)c2cccc3cnccc23)c1
InChIInChI=1S/C18H17NOS/c1-13-4-2-6-15(10-13)21-12-18(20)17-7-3-5-14-11-19-9-8-16(14)17/h2-11,18,20H,12H2,1H3
InChIKeyNGBWWTCAICWQDP-UHFFFAOYSA-N
XLogP4.37
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

isoquinolin-5-yl-(3-methylphenyl)methanol
CID 62813349
1-isoquinolin-8-yl-2-phenylsulfanylethanol
CID 103139302
2-(3-methylphenyl)sulfanyl-1-quinolin-5-ylethanol
CID 81209921
1-isoquinolin-5-yl-3-(3-methylphenyl)propan-1-ol
CID 105094616
2-(3-fluorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
CID 103143443
(3,5-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894563
2-(3-fluorophenyl)sulfanyl-1-(4-methyl-3-pyridinyl)ethanol
CID 66271190
1-(2,5-dimethylphenyl)-2-(3-methylphenyl)sulfanylethanol
CID 66088132
2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
CID 66159991
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
CID 103143448
1-isoquinolin-5-yl-2-methoxyethanol
CID 62813668
(2,4-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894893

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol?
The IUPAC name of 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol (CID 66087167) is 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol.
What is the SMILES notation for 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol?
The canonical SMILES for 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol is Cc1cccc(SCC(O)c2cccc3cnccc23)c1.
What is the InChIKey of 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol?
The InChIKey is NGBWWTCAICWQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-13-4-2-6-15(10-13)21-12-18(20)17-7-3-5-14-11-19-9-8-16(14)17/h2-11,18,20H,12H2,1H3.
What are the key properties of 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol?
1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol has a molecular weight of 295.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol is sourced from PubChem (CID 66087167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).