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

C17H14BrNOS — CID 66056672

IUPAC2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
SMILESOC(CSc1ccc(Br)cc1)c1cncc2ccccc12
InChIInChI=1S/C17H14BrNOS/c18-13-5-7-14(8-6-13)21-11-17(20)16-10-19-9-12-3-1-2-4-15(12)16/h1-10,17,20H,11H2
InChIKeyIXRBYFAXNNGTBH-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.82
Rot. Bonds4

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

2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol (PubChem CID 66056672) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
PubChem CID66056672
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
SMILESOC(CSc1ccc(Br)cc1)c1cncc2ccccc12
InChIInChI=1S/C17H14BrNOS/c18-13-5-7-14(8-6-13)21-11-17(20)16-10-19-9-12-3-1-2-4-15(12)16/h1-10,17,20H,11H2
InChIKeyIXRBYFAXNNGTBH-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-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
CID 66159991
2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
CID 66055100
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
CID 66143984
2-(4-bromophenyl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64613898
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
2-(4-bromophenyl)sulfanyl-1-(5-methyl-3-pyridinyl)ethanol
CID 115374163
1-isoquinolin-4-yl-2-thiophen-3-ylethanol
CID 104504569
2-(4-chlorophenyl)-1-isoquinolin-4-ylethanol
CID 63939969
1-isoquinolin-8-yl-2-phenylsulfanylethanol
CID 103139302
2-(4-bromophenyl)sulfanyl-1-(4-bromothiophen-3-yl)ethanol
CID 79596174
(1R)-1-isoquinolin-4-ylethanol
CID 102064621

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol (CID 66056672) is 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol is OC(CSc1ccc(Br)cc1)c1cncc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
The InChIKey is IXRBYFAXNNGTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c18-13-5-7-14(8-6-13)21-11-17(20)16-10-19-9-12-3-1-2-4-15(12)16/h1-10,17,20H,11H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol?
2-(4-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-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol is sourced from PubChem (CID 66056672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).