4-benzylsulfanyl-2,6-dimethylpyrylium iodide

C14H15IOS — CID 3057989

IUPAC4-benzylsulfanyl-2,6-dimethylpyrylium iodide
SMILESCc1cc(SCc2ccccc2)cc(C)[o+]1.[I-]
InChIInChI=1S/C14H15OS.HI/c1-11-8-14(9-12(2)15-11)16-10-13-6-4-3-5-7-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyLWPHDTLWKPLISC-UHFFFAOYSA-M
MW358.24 g/mol
LogP1.47
Rot. Bonds3

About 4-benzylsulfanyl-2,6-dimethylpyrylium iodide

4-benzylsulfanyl-2,6-dimethylpyrylium iodide (PubChem CID 3057989) has the molecular formula C14H15IOS and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-benzylsulfanyl-2,6-dimethylpyrylium iodide.

Molecular Properties

Compound Name4-benzylsulfanyl-2,6-dimethylpyrylium iodide
PubChem CID3057989
Molecular FormulaC14H15IOS
Molecular Weight358.24 g/mol
Exact Mass357.99
IUPAC Name4-benzylsulfanyl-2,6-dimethylpyrylium iodide
SMILESCc1cc(SCc2ccccc2)cc(C)[o+]1.[I-]
InChIInChI=1S/C14H15OS.HI/c1-11-8-14(9-12(2)15-11)16-10-13-6-4-3-5-7-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyLWPHDTLWKPLISC-UHFFFAOYSA-M
XLogP1.47
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2,6-dimethylpyrylium iodide?
The IUPAC name of 4-benzylsulfanyl-2,6-dimethylpyrylium iodide (CID 3057989) is 4-benzylsulfanyl-2,6-dimethylpyrylium iodide.
What is the SMILES notation for 4-benzylsulfanyl-2,6-dimethylpyrylium iodide?
The canonical SMILES for 4-benzylsulfanyl-2,6-dimethylpyrylium iodide is Cc1cc(SCc2ccccc2)cc(C)[o+]1.[I-].
What is the InChIKey of 4-benzylsulfanyl-2,6-dimethylpyrylium iodide?
The InChIKey is LWPHDTLWKPLISC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15OS.HI/c1-11-8-14(9-12(2)15-11)16-10-13-6-4-3-5-7-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-benzylsulfanyl-2,6-dimethylpyrylium iodide?
4-benzylsulfanyl-2,6-dimethylpyrylium iodide has a molecular weight of 358.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2,6-dimethylpyrylium iodide is sourced from PubChem (CID 3057989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).