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

C₈H₁₁IN₂OS — CID 114790940

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

4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114790940) has the molecular formula C₈H₁₁IN₂OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
• PubChem CID: 114790940
• Molecular Formula: C₈H₁₁IN₂OS
• Molecular Weight: 310.16 g/mol
• Exact Mass: 309.96
• IUPAC Name: 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
• SMILES: CC(C)(C)Sc1nc[nH]c(=O)c1I
• InChI: InChI=1S/C8H11IN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12)
• InChIKey: MXIZNMCWDBPLQL-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.16
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?

The IUPAC name of 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114790940) is 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one.

What is the SMILES notation for 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?

The canonical SMILES for 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one is CC(C)(C)Sc1nc[nH]c(=O)c1I.

What is the InChIKey of 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?

The InChIKey is MXIZNMCWDBPLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12).

What are the key properties of 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one?

4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 310.16 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114790940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114790940 — identifiers, structure, computed properties (public domain)

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