1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol

C13H13BrN2OS — CID 82972733

IUPAC1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
SMILESCc1ccnc(Sc2ccc(Br)cc2C(C)O)n1
InChIInChI=1S/C13H13BrN2OS/c1-8-5-6-15-13(16-8)18-12-4-3-10(14)7-11(12)9(2)17/h3-7,9,17H,1-2H3
InChIKeyGMTFUNSIFTYNPZ-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.75
Rot. Bonds3

About 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol

1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol (PubChem CID 82972733) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
PubChem CID82972733
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
SMILESCc1ccnc(Sc2ccc(Br)cc2C(C)O)n1
InChIInChI=1S/C13H13BrN2OS/c1-8-5-6-15-13(16-8)18-12-4-3-10(14)7-11(12)9(2)17/h3-7,9,17H,1-2H3
InChIKeyGMTFUNSIFTYNPZ-UHFFFAOYSA-N
XLogP3.75
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.75
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-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol (CID 82972733) is 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol is Cc1ccnc(Sc2ccc(Br)cc2C(C)O)n1.
What is the InChIKey of 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol?
The InChIKey is GMTFUNSIFTYNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-5-6-15-13(16-8)18-12-4-3-10(14)7-11(12)9(2)17/h3-7,9,17H,1-2H3.
What are the key properties of 1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol?
1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol has a molecular weight of 325.23 g/mol, XLogP of 3.75, 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-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol is sourced from PubChem (CID 82972733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).