2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid

C8H8N2O3S — CID 57468294

IUPAC2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid
SMILESCOC(=O)c1cnc(CC(=O)S)nc1
InChIInChI=1S/C8H8N2O3S/c1-13-8(12)5-3-9-6(10-4-5)2-7(11)14/h3-4H,2H2,1H3,(H,11,14)
InChIKeySYQOBXMNPFJLMH-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.26
Rot. Bonds3

About 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid

2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid (PubChem CID 57468294) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid
PubChem CID57468294
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid
SMILESCOC(=O)c1cnc(CC(=O)S)nc1
InChIInChI=1S/C8H8N2O3S/c1-13-8(12)5-3-9-6(10-4-5)2-7(11)14/h3-4H,2H2,1H3,(H,11,14)
InChIKeySYQOBXMNPFJLMH-UHFFFAOYSA-N
XLogP0.26
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 163721001
CID 163721001
methyl 2-(methylamino)pyrimidine-5-carboxylate
CID 74890609
methyl 2-tert-butylpyrimidine-5-carboxylate
CID 11446870
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
CID 170080453
methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidine-5-carboxylate
CID 141168433
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(methoxymethoxy)pyridine-3-carboxylate
CID 50896445
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
2-[(5-methoxycarbonylpyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 83842915
methyl 2-phenoxypyrimidine-5-carboxylate
CID 68554907

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid?
The IUPAC name of 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid (CID 57468294) is 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid?
The canonical SMILES for 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid is COC(=O)c1cnc(CC(=O)S)nc1.
What is the InChIKey of 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid?
The InChIKey is SYQOBXMNPFJLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-13-8(12)5-3-9-6(10-4-5)2-7(11)14/h3-4H,2H2,1H3,(H,11,14).
What are the key properties of 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid?
2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid has a molecular weight of 212.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid is sourced from PubChem (CID 57468294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).