2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine

C16H26BrNS — CID 102924463

IUPAC2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine
SMILESCCCC(CBr)(CCC)CSc1cc(C)cc(C)n1
InChIInChI=1S/C16H26BrNS/c1-5-7-16(11-17,8-6-2)12-19-15-10-13(3)9-14(4)18-15/h9-10H,5-8,11-12H2,1-4H3
InChIKeySISYSWIEKOJCLK-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.77
Rot. Bonds8

About 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine

2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine (PubChem CID 102924463) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine
PubChem CID102924463
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine
SMILESCCCC(CBr)(CCC)CSc1cc(C)cc(C)n1
InChIInChI=1S/C16H26BrNS/c1-5-7-16(11-17,8-6-2)12-19-15-10-13(3)9-14(4)18-15/h9-10H,5-8,11-12H2,1-4H3
InChIKeySISYSWIEKOJCLK-UHFFFAOYSA-N
XLogP5.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine (CID 102924463) is 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine is CCCC(CBr)(CCC)CSc1cc(C)cc(C)n1.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine?
The InChIKey is SISYSWIEKOJCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-5-7-16(11-17,8-6-2)12-19-15-10-13(3)9-14(4)18-15/h9-10H,5-8,11-12H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine?
2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine has a molecular weight of 344.36 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine is sourced from PubChem (CID 102924463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).