S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate

C7H8N2O3S — CID 91621964

IUPACS-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate
SMILESCC(=O)SCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H8N2O3S/c1-4(10)13-3-5-2-8-7(12)9-6(5)11/h2H,3H2,1H3,(H2,8,9,11,12)
InChIKeyUCIYMRXAWMNOAM-UHFFFAOYSA-N
MW200.22 g/mol
LogP-0.16
Rot. Bonds2

About S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate

S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate (PubChem CID 91621964) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate
PubChem CID91621964
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC NameS-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate
SMILESCC(=O)SCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H8N2O3S/c1-4(10)13-3-5-2-8-7(12)9-6(5)11/h2H,3H2,1H3,(H2,8,9,11,12)
InChIKeyUCIYMRXAWMNOAM-UHFFFAOYSA-N
XLogP-0.16
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate?
The IUPAC name of S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate (CID 91621964) is S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate is CC(=O)SCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate?
The InChIKey is UCIYMRXAWMNOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-4(10)13-3-5-2-8-7(12)9-6(5)11/h2H,3H2,1H3,(H2,8,9,11,12).
What are the key properties of S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate?
S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate has a molecular weight of 200.22 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate is sourced from PubChem (CID 91621964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).