2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one

C7H9IN2OS — CID 135514315

IUPAC2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCCSc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C7H9IN2OS/c1-3-12-7-9-4(2)5(8)6(11)10-7/h3H2,1-2H3,(H,9,10,11)
InChIKeyBNGMUBAKSFLWMH-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.79
Rot. Bonds2

About 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one

2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one (PubChem CID 135514315) has the molecular formula C7H9IN2OS and a molecular weight of 296.13 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one
PubChem CID135514315
Molecular FormulaC7H9IN2OS
Molecular Weight296.13 g/mol
Exact Mass295.95
IUPAC Name2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCCSc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C7H9IN2OS/c1-3-12-7-9-4(2)5(8)6(11)10-7/h3H2,1-2H3,(H,9,10,11)
InChIKeyBNGMUBAKSFLWMH-UHFFFAOYSA-N
XLogP1.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one (CID 135514315) is 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one is CCSc1nc(C)c(I)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
The InChIKey is BNGMUBAKSFLWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2OS/c1-3-12-7-9-4(2)5(8)6(11)10-7/h3H2,1-2H3,(H,9,10,11).
What are the key properties of 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one has a molecular weight of 296.13 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135514315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).