3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol

C8H10BrClN2OS — CID 79073731

IUPAC3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1nc(Cl)ncc1Br
InChIInChI=1S/C8H10BrClN2OS/c1-5(2-3-13)14-7-6(9)4-11-8(10)12-7/h4-5,13H,2-3H2,1H3
InChIKeyOIOUNLIBHMQPKH-UHFFFAOYSA-N
MW297.61 g/mol
LogP2.76
Rot. Bonds4

About 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol

3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol (PubChem CID 79073731) has the molecular formula C8H10BrClN2OS and a molecular weight of 297.61 g/mol. Its IUPAC name is 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol
PubChem CID79073731
Molecular FormulaC8H10BrClN2OS
Molecular Weight297.61 g/mol
Exact Mass295.94
IUPAC Name3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1nc(Cl)ncc1Br
InChIInChI=1S/C8H10BrClN2OS/c1-5(2-3-13)14-7-6(9)4-11-8(10)12-7/h4-5,13H,2-3H2,1H3
InChIKeyOIOUNLIBHMQPKH-UHFFFAOYSA-N
XLogP2.76
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol (CID 79073731) is 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol is CC(CCO)Sc1nc(Cl)ncc1Br.
What is the InChIKey of 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol?
The InChIKey is OIOUNLIBHMQPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2OS/c1-5(2-3-13)14-7-6(9)4-11-8(10)12-7/h4-5,13H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol?
3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol has a molecular weight of 297.61 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloropyrimidin-4-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 79073731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).