(5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate

C7H9BrN2O3S2 — CID 118028783

IUPAC(5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate
SMILESCSc1ncc(Br)c(COS(C)(=O)=O)n1
InChIInChI=1S/C7H9BrN2O3S2/c1-14-7-9-3-5(8)6(10-7)4-13-15(2,11)12/h3H,4H2,1-2H3
InChIKeyYBYSZADVFSQWLH-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.44
Rot. Bonds4

About (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate

(5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate (PubChem CID 118028783) has the molecular formula C7H9BrN2O3S2 and a molecular weight of 313.20 g/mol. Its IUPAC name is (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate
PubChem CID118028783
Molecular FormulaC7H9BrN2O3S2
Molecular Weight313.20 g/mol
Exact Mass311.92
IUPAC Name(5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate
SMILESCSc1ncc(Br)c(COS(C)(=O)=O)n1
InChIInChI=1S/C7H9BrN2O3S2/c1-14-7-9-3-5(8)6(10-7)4-13-15(2,11)12/h3H,4H2,1-2H3
InChIKeyYBYSZADVFSQWLH-UHFFFAOYSA-N
XLogP1.44
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate?
The IUPAC name of (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate (CID 118028783) is (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate is CSc1ncc(Br)c(COS(C)(=O)=O)n1.
What is the InChIKey of (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate?
The InChIKey is YBYSZADVFSQWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S2/c1-14-7-9-3-5(8)6(10-7)4-13-15(2,11)12/h3H,4H2,1-2H3.
What are the key properties of (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate?
(5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate has a molecular weight of 313.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylsulfanylpyrimidin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 118028783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).