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

C8H9N2O3S- — CID 7403735

IUPAC(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCc1[nH]c(=S)[nH]c(=O)c1[C@@H](C)C(=O)[O-]
InChIInChI=1S/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/p-1/t3-/m1/s1
InChIKeyUYTRADWRYSIHDR-GSVOUGTGSA-M
MW213.24 g/mol
LogP-0.41
Rot. Bonds2

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

(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (PubChem CID 7403735) has the molecular formula C8H9N2O3S- and a molecular weight of 213.24 g/mol. Its IUPAC name is (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
PubChem CID7403735
Molecular FormulaC8H9N2O3S-
Molecular Weight213.24 g/mol
Exact Mass213.03
IUPAC Name(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCc1[nH]c(=S)[nH]c(=O)c1[C@@H](C)C(=O)[O-]
InChIInChI=1S/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/p-1/t3-/m1/s1
InChIKeyUYTRADWRYSIHDR-GSVOUGTGSA-M
XLogP-0.41
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.41
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 (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (CID 7403735) is (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is Cc1[nH]c(=S)[nH]c(=O)c1[C@@H](C)C(=O)[O-].
What is the InChIKey of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The InChIKey is UYTRADWRYSIHDR-GSVOUGTGSA-M. The full InChI is InChI=1S/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/p-1/t3-/m1/s1.
What are the key properties of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate has a molecular weight of 213.24 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 7403735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).