1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene

C18H22O2S2 — CID 25268777

IUPAC1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene
SMILESCC(COSSOCC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22O2S2/c1-15(17-9-5-3-6-10-17)13-19-21-22-20-14-16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKeySEOHKVRBGSMLOT-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.84
Rot. Bonds9

About 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene

1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene (PubChem CID 25268777) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene
PubChem CID25268777
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene
SMILESCC(COSSOCC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22O2S2/c1-15(17-9-5-3-6-10-17)13-19-21-22-20-14-16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKeySEOHKVRBGSMLOT-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene?
The IUPAC name of 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene (CID 25268777) is 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene.
What is the SMILES notation for 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene?
The canonical SMILES for 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene is CC(COSSOCC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene?
The InChIKey is SEOHKVRBGSMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-15(17-9-5-3-6-10-17)13-19-21-22-20-14-16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene?
1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene has a molecular weight of 334.51 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropoxydisulfanyl)oxypropan-2-ylbenzene is sourced from PubChem (CID 25268777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).