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

C7H10N2O2S2 — CID 106476412

IUPAC2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione
SMILESCC(c1nccc(=S)[nH]1)S(C)(=O)=O
InChIInChI=1S/C7H10N2O2S2/c1-5(13(2,10)11)7-8-4-3-6(12)9-7/h3-5H,1-2H3,(H,8,9,12)
InChIKeyXXKCYCHEXACCIL-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.24
Rot. Bonds2

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

2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione (PubChem CID 106476412) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione
PubChem CID106476412
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione
SMILESCC(c1nccc(=S)[nH]1)S(C)(=O)=O
InChIInChI=1S/C7H10N2O2S2/c1-5(13(2,10)11)7-8-4-3-6(12)9-7/h3-5H,1-2H3,(H,8,9,12)
InChIKeyXXKCYCHEXACCIL-UHFFFAOYSA-N
XLogP1.24
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione (CID 106476412) is 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione is CC(c1nccc(=S)[nH]1)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione?
The InChIKey is XXKCYCHEXACCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-5(13(2,10)11)7-8-4-3-6(12)9-7/h3-5H,1-2H3,(H,8,9,12).
What are the key properties of 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione?
2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione has a molecular weight of 218.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).