2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol

C17H14BrNOS — CID 66159991

IUPAC2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
SMILESOC(CSc1cccc(Br)c1)c1cncc2ccccc12
InChIInChI=1S/C17H14BrNOS/c18-13-5-3-6-14(8-13)21-11-17(20)16-10-19-9-12-4-1-2-7-15(12)16/h1-10,17,20H,11H2
InChIKeyJLRMPCYWYGNMBM-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.82
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol

2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol (PubChem CID 66159991) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
PubChem CID66159991
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
SMILESOC(CSc1cccc(Br)c1)c1cncc2ccccc12
InChIInChI=1S/C17H14BrNOS/c18-13-5-3-6-14(8-13)21-11-17(20)16-10-19-9-12-4-1-2-7-15(12)16/h1-10,17,20H,11H2
InChIKeyJLRMPCYWYGNMBM-UHFFFAOYSA-N
XLogP4.82
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
CID 66056672
1-isoquinolin-5-yl-2-(3-methylphenyl)sulfanylethanol
CID 66087167
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanol
CID 66161169
2-(3-bromophenyl)-1-isoquinolin-4-ylethanamine
CID 63939977
1-isoquinolin-8-yl-2-phenylsulfanylethanol
CID 103139302
2-(3-bromophenyl)sulfanyl-1-(3-fluorophenyl)ethanol
CID 66160966
2-(3-bromophenyl)sulfanyl-1-thiophen-2-ylethanol
CID 63102586
(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol
CID 66424231
(2-amino-5-bromophenyl)-isoquinolin-4-ylmethanol
CID 82703403
2-(2-bromo-5-fluorophenyl)-1-isoquinolin-4-ylethanol
CID 104504568
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol (CID 66159991) is 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol is OC(CSc1cccc(Br)c1)c1cncc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
The InChIKey is JLRMPCYWYGNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c18-13-5-3-6-14(8-13)21-11-17(20)16-10-19-9-12-4-1-2-7-15(12)16/h1-10,17,20H,11H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol has a molecular weight of 360.28 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol is sourced from PubChem (CID 66159991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).