2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine

C21H29NO2S4 — CID 10027053

IUPAC2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine
SMILESCc1ccc(S(=O)(=O)c2ncc(SC(C)C)c(SC(C)C)c2SC(C)C)cc1
InChIInChI=1S/C21H29NO2S4/c1-13(2)25-18-12-22-21(20(27-15(5)6)19(18)26-14(3)4)28(23,24)17-10-8-16(7)9-11-17/h8-15H,1-7H3
InChIKeyALDPUVQZDLZPFH-UHFFFAOYSA-N
MW455.74 g/mol
LogP6.72
Rot. Bonds8

About 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine

2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine (PubChem CID 10027053) has the molecular formula C21H29NO2S4 and a molecular weight of 455.74 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine
PubChem CID10027053
Molecular FormulaC21H29NO2S4
Molecular Weight455.74 g/mol
Exact Mass455.11
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine
SMILESCc1ccc(S(=O)(=O)c2ncc(SC(C)C)c(SC(C)C)c2SC(C)C)cc1
InChIInChI=1S/C21H29NO2S4/c1-13(2)25-18-12-22-21(20(27-15(5)6)19(18)26-14(3)4)28(23,24)17-10-8-16(7)9-11-17/h8-15H,1-7H3
InChIKeyALDPUVQZDLZPFH-UHFFFAOYSA-N
XLogP6.72
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine (CID 10027053) is 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine is Cc1ccc(S(=O)(=O)c2ncc(SC(C)C)c(SC(C)C)c2SC(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine?
The InChIKey is ALDPUVQZDLZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S4/c1-13(2)25-18-12-22-21(20(27-15(5)6)19(18)26-14(3)4)28(23,24)17-10-8-16(7)9-11-17/h8-15H,1-7H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine?
2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine has a molecular weight of 455.74 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine is sourced from PubChem (CID 10027053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).