potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate

C17H12ClKN2O2S — CID 23704118

IUPACpotassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate
SMILESO=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C17H13ClN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1
InChIKeyPJROZPAYKASEEY-UHFFFAOYSA-M
MW382.91 g/mol
LogP0.26
Rot. Bonds4

About potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate

potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate (PubChem CID 23704118) has the molecular formula C17H12ClKN2O2S and a molecular weight of 382.91 g/mol. Its IUPAC name is potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate.

Molecular Properties

Compound Namepotassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate
PubChem CID23704118
Molecular FormulaC17H12ClKN2O2S
Molecular Weight382.91 g/mol
Exact Mass381.99
IUPAC Namepotassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate
SMILESO=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C17H13ClN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1
InChIKeyPJROZPAYKASEEY-UHFFFAOYSA-M
XLogP0.26
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
The IUPAC name of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate (CID 23704118) is potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate.
What is the SMILES notation for potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
The canonical SMILES for potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate is O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+].
What is the InChIKey of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
The InChIKey is PJROZPAYKASEEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1.
What are the key properties of potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate?
potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate has a molecular weight of 382.91 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-benzylsulfanyl-1-(4-chlorophenyl)-6-oxopyrimidin-4-olate is sourced from PubChem (CID 23704118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).