benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium

C25H35OS+ — CID 88679225

IUPACbenzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium
SMILESc1ccc(C[S+](CCCCCCCC2CCCCO2)c2ccccc2)cc1
InChIInChI=1S/C25H35OS/c1(2-8-16-24-17-11-12-20-26-24)3-13-21-27(25-18-9-5-10-19-25)22-23-14-6-4-7-15-23/h4-7,9-10,14-15,18-19,24H,1-3,8,11-13,16-17,20-22H2/q+1
InChIKeyMLUHYWSLRNYAAK-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.77
Rot. Bonds11

About benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium

benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium (PubChem CID 88679225) has the molecular formula C25H35OS+ and a molecular weight of 383.62 g/mol. Its IUPAC name is benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium.

Molecular Properties

Compound Namebenzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium
PubChem CID88679225
Molecular FormulaC25H35OS+
Molecular Weight383.62 g/mol
Exact Mass383.24
IUPAC Namebenzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium
SMILESc1ccc(C[S+](CCCCCCCC2CCCCO2)c2ccccc2)cc1
InChIInChI=1S/C25H35OS/c1(2-8-16-24-17-11-12-20-26-24)3-13-21-27(25-18-9-5-10-19-25)22-23-14-6-4-7-15-23/h4-7,9-10,14-15,18-19,24H,1-3,8,11-13,16-17,20-22H2/q+1
InChIKeyMLUHYWSLRNYAAK-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.77
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 benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium?
The IUPAC name of benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium (CID 88679225) is benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium.
What is the SMILES notation for benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium?
The canonical SMILES for benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium is c1ccc(C[S+](CCCCCCCC2CCCCO2)c2ccccc2)cc1.
What is the InChIKey of benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium?
The InChIKey is MLUHYWSLRNYAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35OS/c1(2-8-16-24-17-11-12-20-26-24)3-13-21-27(25-18-9-5-10-19-25)22-23-14-6-4-7-15-23/h4-7,9-10,14-15,18-19,24H,1-3,8,11-13,16-17,20-22H2/q+1.
What are the key properties of benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium?
benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium has a molecular weight of 383.62 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium is sourced from PubChem (CID 88679225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).