1-butylperoxysulfanyloxy-2-phenylpropan-2-ol

C13H20O4S — CID 59189157

IUPAC1-butylperoxysulfanyloxy-2-phenylpropan-2-ol
SMILESCCCCOOSOCC(C)(O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-3-4-10-15-17-18-16-11-13(2,14)12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyFFDAEZKCNKUEHG-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.22
Rot. Bonds9

About 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol

1-butylperoxysulfanyloxy-2-phenylpropan-2-ol (PubChem CID 59189157) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-butylperoxysulfanyloxy-2-phenylpropan-2-ol
PubChem CID59189157
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name1-butylperoxysulfanyloxy-2-phenylpropan-2-ol
SMILESCCCCOOSOCC(C)(O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-3-4-10-15-17-18-16-11-13(2,14)12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyFFDAEZKCNKUEHG-UHFFFAOYSA-N
XLogP3.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-2-phenylpropan-2-ol
CID 13140414
1-octadecoxy-1-phenylethanol
CID 175437177
tert-butylbenzene;hexane
CID 175254424
[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
2-hexoxy-2-phenylpropan-1-ol
CID 10105542
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
1-(4-methoxyphenoxy)-2-phenylpropan-2-ol
CID 62373674
pentoxy(diphenyl)methanol;phosphane
CID 175176254
1-(2,2,2-triphenylethoxy)ethane-1,1-diol
CID 54503444
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol?
The IUPAC name of 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol (CID 59189157) is 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol.
What is the SMILES notation for 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol?
The canonical SMILES for 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol is CCCCOOSOCC(C)(O)c1ccccc1.
What is the InChIKey of 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol?
The InChIKey is FFDAEZKCNKUEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-4-10-15-17-18-16-11-13(2,14)12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol?
1-butylperoxysulfanyloxy-2-phenylpropan-2-ol has a molecular weight of 272.37 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxysulfanyloxy-2-phenylpropan-2-ol is sourced from PubChem (CID 59189157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).