1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene

C19H24O2S2 — CID 70694172

IUPAC1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene
SMILESCCC(Cc1ccccc1)OSSOC(CC)c1ccccc1
InChIInChI=1S/C19H24O2S2/c1-3-18(15-16-11-7-5-8-12-16)20-22-23-21-19(4-2)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyXVJYOSXOCHBGBN-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.40
Rot. Bonds10

About 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene

1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene (PubChem CID 70694172) has the molecular formula C19H24O2S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene.

Molecular Properties

Compound Name1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene
PubChem CID70694172
Molecular FormulaC19H24O2S2
Molecular Weight348.53 g/mol
Exact Mass348.12
IUPAC Name1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene
SMILESCCC(Cc1ccccc1)OSSOC(CC)c1ccccc1
InChIInChI=1S/C19H24O2S2/c1-3-18(15-16-11-7-5-8-12-16)20-22-23-21-19(4-2)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyXVJYOSXOCHBGBN-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.40
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-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene?
The IUPAC name of 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene (CID 70694172) is 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene.
What is the SMILES notation for 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene?
The canonical SMILES for 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene is CCC(Cc1ccccc1)OSSOC(CC)c1ccccc1.
What is the InChIKey of 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene?
The InChIKey is XVJYOSXOCHBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S2/c1-3-18(15-16-11-7-5-8-12-16)20-22-23-21-19(4-2)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3.
What are the key properties of 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene?
1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene has a molecular weight of 348.53 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylbutan-2-yloxydisulfanyl)oxypropylbenzene is sourced from PubChem (CID 70694172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).