methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate

C8H10N2O3S — CID 11367878

IUPACmethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCOC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-4-5(3-6(11)13-2)7(12)10-8(14)9-4/h3H2,1-2H3,(H2,9,10,12,14)
InChIKeyLVLJUGZMVXFFKV-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.46
Rot. Bonds2

About methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate

methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (PubChem CID 11367878) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
PubChem CID11367878
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCOC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-4-5(3-6(11)13-2)7(12)10-8(14)9-4/h3H2,1-2H3,(H2,9,10,12,14)
InChIKeyLVLJUGZMVXFFKV-UHFFFAOYSA-N
XLogP0.46
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
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 methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The IUPAC name of methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (CID 11367878) is methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is COC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The InChIKey is LVLJUGZMVXFFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-4-5(3-6(11)13-2)7(12)10-8(14)9-4/h3H2,1-2H3,(H2,9,10,12,14).
What are the key properties of methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate has a molecular weight of 214.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 11367878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).