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

C9H12N2O3S — CID 935045

IUPACmethyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCOC(=O)[C@@H](C)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H12N2O3S/c1-4(8(13)14-3)6-5(2)10-9(15)11-7(6)12/h4H,1-3H3,(H2,10,11,12,15)/t4-/m0/s1
InChIKeyDESHPZJOAKWKOB-BYPYZUCNSA-N
MW228.27 g/mol
LogP1.02
Rot. Bonds2

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

methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (PubChem CID 935045) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
PubChem CID935045
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCOC(=O)[C@@H](C)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H12N2O3S/c1-4(8(13)14-3)6-5(2)10-9(15)11-7(6)12/h4H,1-3H3,(H2,10,11,12,15)/t4-/m0/s1
InChIKeyDESHPZJOAKWKOB-BYPYZUCNSA-N
XLogP1.02
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.02
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 (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (CID 935045) is methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is COC(=O)[C@@H](C)c1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The InChIKey is DESHPZJOAKWKOB-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-4(8(13)14-3)6-5(2)10-9(15)11-7(6)12/h4H,1-3H3,(H2,10,11,12,15)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate has a molecular weight of 228.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 935045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).