5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione

C8H11BrN2O3S2 — CID 106480589

IUPAC5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C8H11BrN2O3S2/c1-14-3-5-7(9)8(15)11-6(10-5)4-16(2,12)13/h3-4H2,1-2H3,(H,10,11,15)
InChIKeyGIKSEGCWDCQXJU-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.59
Rot. Bonds4

About 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106480589) has the molecular formula C8H11BrN2O3S2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106480589
Molecular FormulaC8H11BrN2O3S2
Molecular Weight327.23 g/mol
Exact Mass325.94
IUPAC Name5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C8H11BrN2O3S2/c1-14-3-5-7(9)8(15)11-6(10-5)4-16(2,12)13/h3-4H2,1-2H3,(H,10,11,15)
InChIKeyGIKSEGCWDCQXJU-UHFFFAOYSA-N
XLogP1.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106480589) is 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is GIKSEGCWDCQXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3S2/c1-14-3-5-7(9)8(15)11-6(10-5)4-16(2,12)13/h3-4H2,1-2H3,(H,10,11,15).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 327.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).