5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one

C6H6Cl2N2OS — CID 114599170

IUPAC5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCl)c1Cl
InChIInChI=1S/C6H6Cl2N2OS/c7-1-2-12-6-4(8)5(11)9-3-10-6/h3H,1-2H2,(H,9,10,11)
InChIKeyGXSURTNRENBJKF-UHFFFAOYSA-N
MW225.10 g/mol
LogP1.75
Rot. Bonds3

About 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114599170) has the molecular formula C6H6Cl2N2OS and a molecular weight of 225.10 g/mol. Its IUPAC name is 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114599170
Molecular FormulaC6H6Cl2N2OS
Molecular Weight225.10 g/mol
Exact Mass223.96
IUPAC Name5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCl)c1Cl
InChIInChI=1S/C6H6Cl2N2OS/c7-1-2-12-6-4(8)5(11)9-3-10-6/h3H,1-2H2,(H,9,10,11)
InChIKeyGXSURTNRENBJKF-UHFFFAOYSA-N
XLogP1.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 51.75
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
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573960
5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578906
5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599167
4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599168
5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599174
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
4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599184
5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599186

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one (CID 114599170) is 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCCl)c1Cl.
What is the InChIKey of 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GXSURTNRENBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2OS/c7-1-2-12-6-4(8)5(11)9-3-10-6/h3H,1-2H2,(H,9,10,11).
What are the key properties of 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 225.10 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114599170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).