benzylsulfanyloxybenzene

C13H12OS — CID 154119819

IUPACbenzylsulfanyloxybenzene
SMILESc1ccc(CSOc2ccccc2)cc1
InChIInChI=1S/C13H12OS/c1-3-7-12(8-4-1)11-15-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyBQQHTMUFPWRPNA-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.91
Rot. Bonds4

About benzylsulfanyloxybenzene

benzylsulfanyloxybenzene (PubChem CID 154119819) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is benzylsulfanyloxybenzene.

Molecular Properties

Compound Namebenzylsulfanyloxybenzene
PubChem CID154119819
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Namebenzylsulfanyloxybenzene
SMILESc1ccc(CSOc2ccccc2)cc1
InChIInChI=1S/C13H12OS/c1-3-7-12(8-4-1)11-15-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyBQQHTMUFPWRPNA-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydroperoxysulfanylmethylbenzene
CID 12561082
CID 57435787
CID 57435787
S-benzylthiohydroxylamine
CID 14664407
benzyl thiohypochlorite
CID 11332618
3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid
CID 70617030
(4-benzylphenoxy) thiohypofluorite
CID 178117006
2-phenylethylsulfanylperoxybenzene
CID 59412200
benzylsulfanyl(triphenyl)plumbane
CID 16682798
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
1-(ethoxysulfanylmethyl)-4-phenylbenzene
CID 129231855
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyloxybenzene?
The IUPAC name of benzylsulfanyloxybenzene (CID 154119819) is benzylsulfanyloxybenzene.
What is the SMILES notation for benzylsulfanyloxybenzene?
The canonical SMILES for benzylsulfanyloxybenzene is c1ccc(CSOc2ccccc2)cc1.
What is the InChIKey of benzylsulfanyloxybenzene?
The InChIKey is BQQHTMUFPWRPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-3-7-12(8-4-1)11-15-14-13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of benzylsulfanyloxybenzene?
benzylsulfanyloxybenzene has a molecular weight of 216.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyloxybenzene is sourced from PubChem (CID 154119819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).