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

C8H11IN2OS — CID 114790940

IUPAC4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12)
InChIKeyMXIZNMCWDBPLQL-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.27
Rot. Bonds1

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 Name4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114790940
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12)
InChIKeyMXIZNMCWDBPLQL-UHFFFAOYSA-N
XLogP2.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574150
4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114790937
5-bromo-4-tert-butylsulfanyl-1H-pyrimidin-6-one
CID 114790938
4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114790939
5-iodo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790943
4-butan-2-ylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791054
5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791057
5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114791088

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).