4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine

C12H11ClN2OS2 — CID 162396821

IUPAC4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(CS(=O)c2ccccc2)n1
InChIInChI=1S/C12H11ClN2OS2/c1-17-12-14-9(7-11(13)15-12)8-18(16)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFJEUUEGHCADFBQ-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.16
Rot. Bonds4

About 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine

4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine (PubChem CID 162396821) has the molecular formula C12H11ClN2OS2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine
PubChem CID162396821
Molecular FormulaC12H11ClN2OS2
Molecular Weight298.82 g/mol
Exact Mass298.00
IUPAC Name4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(CS(=O)c2ccccc2)n1
InChIInChI=1S/C12H11ClN2OS2/c1-17-12-14-9(7-11(13)15-12)8-18(16)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFJEUUEGHCADFBQ-UHFFFAOYSA-N
XLogP3.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine (CID 162396821) is 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine is CSc1nc(Cl)cc(CS(=O)c2ccccc2)n1.
What is the InChIKey of 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
The InChIKey is FJEUUEGHCADFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS2/c1-17-12-14-9(7-11(13)15-12)8-18(16)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine has a molecular weight of 298.82 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinylmethyl)-6-chloro-2-methylsulfanylpyrimidine is sourced from PubChem (CID 162396821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).