6-(oxan-2-yl)hexyl-diphenylsulfanium

C23H31OS+ — CID 23326684

IUPAC6-(oxan-2-yl)hexyl-diphenylsulfanium
SMILESc1ccc([S+](CCCCCCC2CCCCO2)c2ccccc2)cc1
InChIInChI=1S/C23H31OS/c1(5-13-21-14-10-11-19-24-21)2-12-20-25(22-15-6-3-7-16-22)23-17-8-4-9-18-23/h3-4,6-9,15-18,21H,1-2,5,10-14,19-20H2/q+1
InChIKeyBHPXQNGSIMSABG-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.24
Rot. Bonds9

About 6-(oxan-2-yl)hexyl-diphenylsulfanium

6-(oxan-2-yl)hexyl-diphenylsulfanium (PubChem CID 23326684) has the molecular formula C23H31OS+ and a molecular weight of 355.57 g/mol. Its IUPAC name is 6-(oxan-2-yl)hexyl-diphenylsulfanium.

Molecular Properties

Compound Name6-(oxan-2-yl)hexyl-diphenylsulfanium
PubChem CID23326684
Molecular FormulaC23H31OS+
Molecular Weight355.57 g/mol
Exact Mass355.21
IUPAC Name6-(oxan-2-yl)hexyl-diphenylsulfanium
SMILESc1ccc([S+](CCCCCCC2CCCCO2)c2ccccc2)cc1
InChIInChI=1S/C23H31OS/c1(5-13-21-14-10-11-19-24-21)2-12-20-25(22-15-6-3-7-16-22)23-17-8-4-9-18-23/h3-4,6-9,15-18,21H,1-2,5,10-14,19-20H2/q+1
InChIKeyBHPXQNGSIMSABG-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-2-yl)hexyl-diphenylsulfanium?
The IUPAC name of 6-(oxan-2-yl)hexyl-diphenylsulfanium (CID 23326684) is 6-(oxan-2-yl)hexyl-diphenylsulfanium.
What is the SMILES notation for 6-(oxan-2-yl)hexyl-diphenylsulfanium?
The canonical SMILES for 6-(oxan-2-yl)hexyl-diphenylsulfanium is c1ccc([S+](CCCCCCC2CCCCO2)c2ccccc2)cc1.
What is the InChIKey of 6-(oxan-2-yl)hexyl-diphenylsulfanium?
The InChIKey is BHPXQNGSIMSABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31OS/c1(5-13-21-14-10-11-19-24-21)2-12-20-25(22-15-6-3-7-16-22)23-17-8-4-9-18-23/h3-4,6-9,15-18,21H,1-2,5,10-14,19-20H2/q+1.
What are the key properties of 6-(oxan-2-yl)hexyl-diphenylsulfanium?
6-(oxan-2-yl)hexyl-diphenylsulfanium has a molecular weight of 355.57 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yl)hexyl-diphenylsulfanium is sourced from PubChem (CID 23326684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).