octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate

C13H20N2O3S — CID 87605504

IUPACoctyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=S)[nH]c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-2-3-4-5-6-7-8-18-12(16)10-9-11(19)15-13(17)14-10/h9H,2-8H2,1H3,(H2,14,15,17,19)
InChIKeyRLQCADLIBJYZDD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.95
Rot. Bonds8

About octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate

octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate (PubChem CID 87605504) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoctyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate
PubChem CID87605504
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameoctyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=S)[nH]c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-2-3-4-5-6-7-8-18-12(16)10-9-11(19)15-13(17)14-10/h9H,2-8H2,1H3,(H2,14,15,17,19)
InChIKeyRLQCADLIBJYZDD-UHFFFAOYSA-N
XLogP2.95
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate?
The IUPAC name of octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate (CID 87605504) is octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate?
The canonical SMILES for octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate is CCCCCCCCOC(=O)c1cc(=S)[nH]c(=O)[nH]1.
What is the InChIKey of octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate?
The InChIKey is RLQCADLIBJYZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-3-4-5-6-7-8-18-12(16)10-9-11(19)15-13(17)14-10/h9H,2-8H2,1H3,(H2,14,15,17,19).
What are the key properties of octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate?
octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 87605504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).