4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one

C8H11IN2OS — CID 114791097

IUPAC4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCCCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2OS/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyAYQMGBICELVKGH-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.27
Rot. Bonds4

About 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one

4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114791097) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114791097
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCCCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2OS/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyAYQMGBICELVKGH-UHFFFAOYSA-N
XLogP2.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114791097) is 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one is CCCCSc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AYQMGBICELVKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?
4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 310.16 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114791097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).