6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2O2S — CID 155920339

IUPAC6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCC(C)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyJRBQXDDPJMXVEZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.04
Rot. Bonds3

About 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 155920339) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID155920339
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCC(C)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyJRBQXDDPJMXVEZ-UHFFFAOYSA-N
XLogP2.04
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one (CID 155920339) is 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one is CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JRBQXDDPJMXVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14).
What are the key properties of 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 214.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-pentan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 155920339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).