2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol

C17H14ClNOS — CID 103143448

IUPAC2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
SMILESOC(CSc1ccc(Cl)cc1)c1cccc2ccncc12
InChIInChI=1S/C17H14ClNOS/c18-13-4-6-14(7-5-13)21-11-17(20)15-3-1-2-12-8-9-19-10-16(12)15/h1-10,17,20H,11H2
InChIKeyOTEBCLAADLWNOA-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.71
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol

2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol (PubChem CID 103143448) has the molecular formula C17H14ClNOS and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
PubChem CID103143448
Molecular FormulaC17H14ClNOS
Molecular Weight315.83 g/mol
Exact Mass315.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
SMILESOC(CSc1ccc(Cl)cc1)c1cccc2ccncc12
InChIInChI=1S/C17H14ClNOS/c18-13-4-6-14(7-5-13)21-11-17(20)15-3-1-2-12-8-9-19-10-16(12)15/h1-10,17,20H,11H2
InChIKeyOTEBCLAADLWNOA-UHFFFAOYSA-N
XLogP4.71
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-8-yl-2-phenylsulfanylethanol
CID 103139302
2-(3-fluorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
CID 103143443
2-(4-chlorophenyl)sulfanyl-1-(4-methyl-3-pyridinyl)ethanol
CID 66271619
(4-chlorophenyl)-isoquinolin-8-ylmethanol
CID 103139329
(3,5-dichlorophenyl)-isoquinolin-8-ylmethanol
CID 103139219
1-isoquinolin-8-yl-2-phenylsulfanylethanamine
CID 103137237
1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol
CID 66087167
2-cyclohexylsulfanyl-1-isoquinolin-8-ylethanol
CID 103143427
2-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)ethanol
CID 66145325
1-isoquinolin-8-ylpentan-1-ol
CID 103138987
(4-ethylsulfanylphenyl)-isoquinolin-8-ylmethanamine
CID 106848509
2-(4-chlorophenoxy)-1-isoquinolin-8-ylethanamine
CID 103137226

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol (CID 103143448) is 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol is OC(CSc1ccc(Cl)cc1)c1cccc2ccncc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol?
The InChIKey is OTEBCLAADLWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c18-13-4-6-14(7-5-13)21-11-17(20)15-3-1-2-12-8-9-19-10-16(12)15/h1-10,17,20H,11H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol?
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol has a molecular weight of 315.83 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol is sourced from PubChem (CID 103143448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).