[4-(benzylsulfanylmethyl)phenyl]oxidanium

C14H15OS+ — CID 102123467

IUPAC[4-(benzylsulfanylmethyl)phenyl]oxidanium
SMILES[OH2+]c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C14H14OS/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2/p+1
InChIKeyIOSONAGXTXMCDY-UHFFFAOYSA-O
MW231.34 g/mol
LogP3.56
Rot. Bonds4

About [4-(benzylsulfanylmethyl)phenyl]oxidanium

[4-(benzylsulfanylmethyl)phenyl]oxidanium (PubChem CID 102123467) has the molecular formula C14H15OS+ and a molecular weight of 231.34 g/mol. Its IUPAC name is [4-(benzylsulfanylmethyl)phenyl]oxidanium.

Molecular Properties

Compound Name[4-(benzylsulfanylmethyl)phenyl]oxidanium
PubChem CID102123467
Molecular FormulaC14H15OS+
Molecular Weight231.34 g/mol
Exact Mass231.08
IUPAC Name[4-(benzylsulfanylmethyl)phenyl]oxidanium
SMILES[OH2+]c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C14H14OS/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2/p+1
InChIKeyIOSONAGXTXMCDY-UHFFFAOYSA-O
XLogP3.56
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
iodomethylsulfanylmethylbenzene
CID 12664832
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
3-(benzylsulfanylmethyl)pyridine
CID 3025143
2-fluoroethylsulfanylmethylbenzene
CID 15639805
4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
CID 63458736
4-(2-benzylsulfanylethyl)phenol
CID 160730782
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
CID 13459532

Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfanylmethyl)phenyl]oxidanium?
The IUPAC name of [4-(benzylsulfanylmethyl)phenyl]oxidanium (CID 102123467) is [4-(benzylsulfanylmethyl)phenyl]oxidanium.
What is the SMILES notation for [4-(benzylsulfanylmethyl)phenyl]oxidanium?
The canonical SMILES for [4-(benzylsulfanylmethyl)phenyl]oxidanium is [OH2+]c1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of [4-(benzylsulfanylmethyl)phenyl]oxidanium?
The InChIKey is IOSONAGXTXMCDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14OS/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2/p+1.
What are the key properties of [4-(benzylsulfanylmethyl)phenyl]oxidanium?
[4-(benzylsulfanylmethyl)phenyl]oxidanium has a molecular weight of 231.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfanylmethyl)phenyl]oxidanium is sourced from PubChem (CID 102123467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).