[phenyl(sulfanyloxy)methyl]benzene

C13H12OS — CID 87556595

IUPAC[phenyl(sulfanyloxy)methyl]benzene
SMILESSOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12OS/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,15H
InChIKeyCOUVIADHRCNUEA-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.64
Rot. Bonds3

About [phenyl(sulfanyloxy)methyl]benzene

[phenyl(sulfanyloxy)methyl]benzene (PubChem CID 87556595) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is [phenyl(sulfanyloxy)methyl]benzene.

Molecular Properties

Compound Name[phenyl(sulfanyloxy)methyl]benzene
PubChem CID87556595
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name[phenyl(sulfanyloxy)methyl]benzene
SMILESSOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12OS/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,15H
InChIKeyCOUVIADHRCNUEA-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 173161446
CID 173161446
[phenyl(selanyloxy)methyl]benzene
CID 173319425
benzhydryloxyphosphane
CID 22639277
[ethenoxy(phenyl)methyl]benzene
CID 11401563
dibenzhydryloxy(oxo)phosphanium
CID 57050024
[(dichloroamino)oxy-phenylmethyl]benzene
CID 22288731
2-[methoxy(phenyl)methyl]-1,3-dimethylbenzene
CID 117071500
benzhydryloxymethylbenzene
CID 11437288
CID 45050176
CID 45050176
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
benzhydryloxy-hydroxy-oxophosphanium
CID 66793238
sulfanyl 2-phenyl-2-sulfanylacetate
CID 174405012

Frequently Asked Questions

What is the IUPAC name of [phenyl(sulfanyloxy)methyl]benzene?
The IUPAC name of [phenyl(sulfanyloxy)methyl]benzene (CID 87556595) is [phenyl(sulfanyloxy)methyl]benzene.
What is the SMILES notation for [phenyl(sulfanyloxy)methyl]benzene?
The canonical SMILES for [phenyl(sulfanyloxy)methyl]benzene is SOC(c1ccccc1)c1ccccc1.
What is the InChIKey of [phenyl(sulfanyloxy)methyl]benzene?
The InChIKey is COUVIADHRCNUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,15H.
What are the key properties of [phenyl(sulfanyloxy)methyl]benzene?
[phenyl(sulfanyloxy)methyl]benzene has a molecular weight of 216.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(sulfanyloxy)methyl]benzene is sourced from PubChem (CID 87556595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).