1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol

C16H13BrN2OS — CID 82957654

IUPAC1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol
SMILESCC(O)c1cc(Br)ccc1Sc1ncnc2ccccc12
InChIInChI=1S/C16H13BrN2OS/c1-10(20)13-8-11(17)6-7-15(13)21-16-12-4-2-3-5-14(12)18-9-19-16/h2-10,20H,1H3
InChIKeyIYSSWCQTTUAWFC-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.60
Rot. Bonds3

About 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol

1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol (PubChem CID 82957654) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol
PubChem CID82957654
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol
SMILESCC(O)c1cc(Br)ccc1Sc1ncnc2ccccc12
InChIInChI=1S/C16H13BrN2OS/c1-10(20)13-8-11(17)6-7-15(13)21-16-12-4-2-3-5-14(12)18-9-19-16/h2-10,20H,1H3
InChIKeyIYSSWCQTTUAWFC-UHFFFAOYSA-N
XLogP4.60
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol?
The IUPAC name of 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol (CID 82957654) is 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol?
The canonical SMILES for 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol is CC(O)c1cc(Br)ccc1Sc1ncnc2ccccc12.
What is the InChIKey of 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol?
The InChIKey is IYSSWCQTTUAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-10(20)13-8-11(17)6-7-15(13)21-16-12-4-2-3-5-14(12)18-9-19-16/h2-10,20H,1H3.
What are the key properties of 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol?
1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol has a molecular weight of 361.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol is sourced from PubChem (CID 82957654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).