4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one

C8H10ClIN2OS — CID 114599172

IUPAC4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCl)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10ClIN2OS/c1-5(2-9)3-14-8-6(10)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13)
InChIKeyJTJUQFXPEORTOZ-UHFFFAOYSA-N
MW344.61 g/mol
LogP2.34
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one

4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114599172) has the molecular formula C8H10ClIN2OS and a molecular weight of 344.61 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114599172
Molecular FormulaC8H10ClIN2OS
Molecular Weight344.61 g/mol
Exact Mass343.92
IUPAC Name4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCl)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10ClIN2OS/c1-5(2-9)3-14-8-6(10)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13)
InChIKeyJTJUQFXPEORTOZ-UHFFFAOYSA-N
XLogP2.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.61
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 129234684
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599168
5-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599171
5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599174
4-(4-chlorobutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599176

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114599172) is 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one is CC(CCl)CSc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JTJUQFXPEORTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2OS/c1-5(2-9)3-14-8-6(10)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 344.61 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114599172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).