2,4,6-tris(2-methylpropylsulfanyl)pyrimidine

C16H28N2S3 — CID 25130894

IUPAC2,4,6-tris(2-methylpropylsulfanyl)pyrimidine
SMILESCC(C)CSc1cc(SCC(C)C)nc(SCC(C)C)n1
InChIInChI=1S/C16H28N2S3/c1-11(2)8-19-14-7-15(20-9-12(3)4)18-16(17-14)21-10-13(5)6/h7,11-13H,8-10H2,1-6H3
InChIKeyLFOJKMYMKNNMCC-UHFFFAOYSA-N
MW344.62 g/mol
LogP5.72
Rot. Bonds9

About 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine

2,4,6-tris(2-methylpropylsulfanyl)pyrimidine (PubChem CID 25130894) has the molecular formula C16H28N2S3 and a molecular weight of 344.62 g/mol. Its IUPAC name is 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(2-methylpropylsulfanyl)pyrimidine
PubChem CID25130894
Molecular FormulaC16H28N2S3
Molecular Weight344.62 g/mol
Exact Mass344.14
IUPAC Name2,4,6-tris(2-methylpropylsulfanyl)pyrimidine
SMILESCC(C)CSc1cc(SCC(C)C)nc(SCC(C)C)n1
InChIInChI=1S/C16H28N2S3/c1-11(2)8-19-14-7-15(20-9-12(3)4)18-16(17-14)21-10-13(5)6/h7,11-13H,8-10H2,1-6H3
InChIKeyLFOJKMYMKNNMCC-UHFFFAOYSA-N
XLogP5.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine?
The IUPAC name of 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine (CID 25130894) is 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine?
The canonical SMILES for 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine is CC(C)CSc1cc(SCC(C)C)nc(SCC(C)C)n1.
What is the InChIKey of 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine?
The InChIKey is LFOJKMYMKNNMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S3/c1-11(2)8-19-14-7-15(20-9-12(3)4)18-16(17-14)21-10-13(5)6/h7,11-13H,8-10H2,1-6H3.
What are the key properties of 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine?
2,4,6-tris(2-methylpropylsulfanyl)pyrimidine has a molecular weight of 344.62 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2-methylpropylsulfanyl)pyrimidine is sourced from PubChem (CID 25130894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).