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

C8H10Cl2N2OS — CID 114599174

IUPAC5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(CCl)CSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10Cl2N2OS/c1-5(2-9)3-14-8-6(10)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13)
InChIKeyISKKIGPWDDBYCS-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.39
Rot. Bonds4

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

5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114599174) has the molecular formula C8H10Cl2N2OS and a molecular weight of 253.15 g/mol. Its IUPAC name is 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114599174
Molecular FormulaC8H10Cl2N2OS
Molecular Weight253.15 g/mol
Exact Mass251.99
IUPAC Name5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(CCl)CSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10Cl2N2OS/c1-5(2-9)3-14-8-6(10)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13)
InChIKeyISKKIGPWDDBYCS-UHFFFAOYSA-N
XLogP2.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 129234684
5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599170
5-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599171
4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114599172
4-(4-chlorobutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599176
5-chloro-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599178
4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599180
5-chloro-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
CID 114599182

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one (CID 114599174) is 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one is CC(CCl)CSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ISKKIGPWDDBYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2OS/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 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 253.15 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114599174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).