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

C8H12N2O3S2 — CID 106477661

IUPAC6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C8H12N2O3S2/c1-13-4-6-3-8(14)10-7(9-6)5-15(2,11)12/h3H,4-5H2,1-2H3,(H,9,10,14)
InChIKeyFABDGRKBHZKKEK-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.83
Rot. Bonds4

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

6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477661) has the molecular formula C8H12N2O3S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477661
Molecular FormulaC8H12N2O3S2
Molecular Weight248.33 g/mol
Exact Mass248.03
IUPAC Name6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C8H12N2O3S2/c1-13-4-6-3-8(14)10-7(9-6)5-15(2,11)12/h3H,4-5H2,1-2H3,(H,9,10,14)
InChIKeyFABDGRKBHZKKEK-UHFFFAOYSA-N
XLogP0.83
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.83
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 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106477661) is 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(CS(C)(=O)=O)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is FABDGRKBHZKKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S2/c1-13-4-6-3-8(14)10-7(9-6)5-15(2,11)12/h3H,4-5H2,1-2H3,(H,9,10,14).
What are the key properties of 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 248.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).