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

C7H8Cl2N2OS — CID 114599186

IUPAC5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCl)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H8Cl2N2OS/c1-4(2-8)13-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyUNNLIIYHWLUDDY-UHFFFAOYSA-N
MW239.13 g/mol
LogP2.14
Rot. Bonds3

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

5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114599186) has the molecular formula C7H8Cl2N2OS and a molecular weight of 239.13 g/mol. Its IUPAC name is 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114599186
Molecular FormulaC7H8Cl2N2OS
Molecular Weight239.13 g/mol
Exact Mass237.97
IUPAC Name5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCl)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H8Cl2N2OS/c1-4(2-8)13-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyUNNLIIYHWLUDDY-UHFFFAOYSA-N
XLogP2.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 114599186) is 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(CCl)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is UNNLIIYHWLUDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2OS/c1-4(2-8)13-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 239.13 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114599186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).