methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C7H8N2O3S — CID 588040

IUPACmethyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-12-6(11)4-13-7-8-3-2-5(10)9-7/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyDMMZJYXYECJOTJ-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.04
Rot. Bonds3

About methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 588040) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID588040
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Namemethyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-12-6(11)4-13-7-8-3-2-5(10)9-7/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyDMMZJYXYECJOTJ-UHFFFAOYSA-N
XLogP0.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 588040) is methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is DMMZJYXYECJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-12-6(11)4-13-7-8-3-2-5(10)9-7/h2-3H,4H2,1H3,(H,8,9,10).
What are the key properties of methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 200.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 588040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).