2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate

C9H12N2O4S — CID 151243454

IUPAC2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
SMILESCC(=O)OSCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-6-5-11(9(14)10-8(6)13)3-4-16-15-7(2)12/h5H,3-4H2,1-2H3,(H,10,13,14)
InChIKeyNQUKSLZIBNDSLQ-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.06
Rot. Bonds4

About 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate

2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate (PubChem CID 151243454) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate.

Molecular Properties

Compound Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
PubChem CID151243454
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
SMILESCC(=O)OSCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-6-5-11(9(14)10-8(6)13)3-4-16-15-7(2)12/h5H,3-4H2,1-2H3,(H,10,13,14)
InChIKeyNQUKSLZIBNDSLQ-UHFFFAOYSA-N
XLogP0.06
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate?
The IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate (CID 151243454) is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate.
What is the SMILES notation for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate?
The canonical SMILES for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate is CC(=O)OSCCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate?
The InChIKey is NQUKSLZIBNDSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-6-5-11(9(14)10-8(6)13)3-4-16-15-7(2)12/h5H,3-4H2,1-2H3,(H,10,13,14).
What are the key properties of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate?
2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate has a molecular weight of 244.27 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate is sourced from PubChem (CID 151243454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).