2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid

C12H16N2O5S2 — CID 60883818

IUPAC2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SC2CS(=O)(=O)CC2O)n1
InChIInChI=1S/C12H16N2O5S2/c1-3-9-13-6(2)10(12(16)17)11(14-9)20-8-5-21(18,19)4-7(8)15/h7-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeySMEHQHBDDHJRRJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.30
Rot. Bonds4

About 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid

2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 60883818) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID60883818
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SC2CS(=O)(=O)CC2O)n1
InChIInChI=1S/C12H16N2O5S2/c1-3-9-13-6(2)10(12(16)17)11(14-9)20-8-5-21(18,19)4-7(8)15/h7-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeySMEHQHBDDHJRRJ-UHFFFAOYSA-N
XLogP0.30
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid (CID 60883818) is 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SC2CS(=O)(=O)CC2O)n1.
What is the InChIKey of 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is SMEHQHBDDHJRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-3-9-13-6(2)10(12(16)17)11(14-9)20-8-5-21(18,19)4-7(8)15/h7-8,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid?
2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 60883818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).