2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine

C27H27N3S3 — CID 11329310

IUPAC2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine
SMILESCc1c(CSc2ccccn2)c(C)c(CSc2ccccn2)c(C)c1CSc1ccccn1
InChIInChI=1S/C27H27N3S3/c1-19-22(16-31-25-10-4-7-13-28-25)20(2)24(18-33-27-12-6-9-15-30-27)21(3)23(19)17-32-26-11-5-8-14-29-26/h4-15H,16-18H2,1-3H3
InChIKeyMMJRTASMNKHOGD-UHFFFAOYSA-N
MW489.74 g/mol
LogP7.67
Rot. Bonds9

About 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine

2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine (PubChem CID 11329310) has the molecular formula C27H27N3S3 and a molecular weight of 489.74 g/mol. Its IUPAC name is 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine
PubChem CID11329310
Molecular FormulaC27H27N3S3
Molecular Weight489.74 g/mol
Exact Mass489.14
IUPAC Name2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine
SMILESCc1c(CSc2ccccn2)c(C)c(CSc2ccccn2)c(C)c1CSc1ccccn1
InChIInChI=1S/C27H27N3S3/c1-19-22(16-31-25-10-4-7-13-28-25)20(2)24(18-33-27-12-6-9-15-30-27)21(3)23(19)17-32-26-11-5-8-14-29-26/h4-15H,16-18H2,1-3H3
InChIKeyMMJRTASMNKHOGD-UHFFFAOYSA-N
XLogP7.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine with MolForge

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Related Compounds

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2-[(2-methyl-5-propan-2-ylphenyl)methylsulfanyl]pyridine
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[3-methyl-4-(pyridin-2-ylsulfanylmethyl)phenyl]methanamine
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2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]pyridine
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N-ethyl-N-(pyridin-2-ylsulfanylmethyl)ethanamine
CID 12657317
5-(pyridin-2-ylsulfanylmethyl)pyrazin-2-amine
CID 103059734
2-(pyridin-2-ylsulfanylmethyl)quinazoline
CID 156587667
4-(pyridin-2-ylsulfanylmethyl)benzonitrile
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2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine?
The IUPAC name of 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine (CID 11329310) is 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine.
What is the SMILES notation for 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine?
The canonical SMILES for 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine is Cc1c(CSc2ccccn2)c(C)c(CSc2ccccn2)c(C)c1CSc1ccccn1.
What is the InChIKey of 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine?
The InChIKey is MMJRTASMNKHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3S3/c1-19-22(16-31-25-10-4-7-13-28-25)20(2)24(18-33-27-12-6-9-15-30-27)21(3)23(19)17-32-26-11-5-8-14-29-26/h4-15H,16-18H2,1-3H3.
What are the key properties of 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine?
2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine has a molecular weight of 489.74 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine is sourced from PubChem (CID 11329310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).