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

C7H8N2O3S — CID 19044659

IUPAC(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate
SMILESCC(=O)Oc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H8N2O3S/c1-3-5(12-4(2)10)6(11)9-7(13)8-3/h1-2H3,(H2,8,9,11,13)
InChIKeyBKXQVDMKXQZEQC-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.67
Rot. Bonds1

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

(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate (PubChem CID 19044659) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate.

Molecular Properties

Compound Name(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate
PubChem CID19044659
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate
SMILESCC(=O)Oc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H8N2O3S/c1-3-5(12-4(2)10)6(11)9-7(13)8-3/h1-2H3,(H2,8,9,11,13)
InChIKeyBKXQVDMKXQZEQC-UHFFFAOYSA-N
XLogP0.67
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.67
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 (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate?
The IUPAC name of (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate (CID 19044659) is (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate.
What is the SMILES notation for (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate?
The canonical SMILES for (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate is CC(=O)Oc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate?
The InChIKey is BKXQVDMKXQZEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-3-5(12-4(2)10)6(11)9-7(13)8-3/h1-2H3,(H2,8,9,11,13).
What are the key properties of (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate?
(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate has a molecular weight of 200.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl) acetate is sourced from PubChem (CID 19044659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).