2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine

C18H24N2O2S2 — CID 1015203

IUPAC2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H24N2O2S2/c1-13-12-14(2)20-17(19-13)23-10-11-24(21,22)16-8-6-15(7-9-16)18(3,4)5/h6-9,12H,10-11H2,1-5H3
InChIKeyOCPXZBUVIYWXFX-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.96
Rot. Bonds5

About 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine

2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 1015203) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID1015203
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H24N2O2S2/c1-13-12-14(2)20-17(19-13)23-10-11-24(21,22)16-8-6-15(7-9-16)18(3,4)5/h6-9,12H,10-11H2,1-5H3
InChIKeyOCPXZBUVIYWXFX-UHFFFAOYSA-N
XLogP3.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine (CID 1015203) is 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is OCPXZBUVIYWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-13-12-14(2)20-17(19-13)23-10-11-24(21,22)16-8-6-15(7-9-16)18(3,4)5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine?
2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 364.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 1015203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).