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

C9H14N2O3S2 — CID 106477678

IUPAC6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O3S2/c1-6(16(3,12)13)9-10-7(5-14-2)4-8(15)11-9/h4,6H,5H2,1-3H3,(H,10,11,15)
InChIKeyKTWMMRLMESEAIX-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.39
Rot. Bonds4

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

6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106477678) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106477678
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O3S2/c1-6(16(3,12)13)9-10-7(5-14-2)4-8(15)11-9/h4,6H,5H2,1-3H3,(H,10,11,15)
InChIKeyKTWMMRLMESEAIX-UHFFFAOYSA-N
XLogP1.39
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.39
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-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106477678) is 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is KTWMMRLMESEAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-6(16(3,12)13)9-10-7(5-14-2)4-8(15)11-9/h4,6H,5H2,1-3H3,(H,10,11,15).
What are the key properties of 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 262.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).