1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol

C14H20O3S — CID 59956915

IUPAC1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
SMILESCC1(C(O)CCSOOc2ccccc2)CCC1
InChIInChI=1S/C14H20O3S/c1-14(9-5-10-14)13(15)8-11-18-17-16-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyGIMZNKDOPJQXFV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.59
Rot. Bonds7

About 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol

1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol (PubChem CID 59956915) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
PubChem CID59956915
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
SMILESCC1(C(O)CCSOOc2ccccc2)CCC1
InChIInChI=1S/C14H20O3S/c1-14(9-5-10-14)13(15)8-11-18-17-16-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyGIMZNKDOPJQXFV-UHFFFAOYSA-N
XLogP3.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
CID 91583354
2-phenylethylsulfanylperoxybenzene
CID 59412200
[2-chloro-2-(1-methylcyclohexyl)ethyl]benzene
CID 106828895
1-[1-(aminomethyl)cyclohexyl]-3-phenylbutan-1-ol
CID 79138486
1-(1-methylcyclohexyl)-3-thiophen-2-ylpropan-1-ol
CID 106830888
2-(2-fluorophenyl)-1-(1-methylcyclohexyl)ethanol
CID 106828868
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
1-(1-methylcyclopentyl)-3-thiophen-3-ylpropan-1-ol
CID 115798476
[1-(aminomethyl)cyclobutyl]-(3-phenoxyphenyl)methanol
CID 79123408
1-(1-methoxycyclobutyl)-2-phenylethanol
CID 116710482
1-(1-methylcyclohexyl)ethylbenzene
CID 139768950

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol?
The IUPAC name of 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol (CID 59956915) is 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol.
What is the SMILES notation for 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol?
The canonical SMILES for 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol is CC1(C(O)CCSOOc2ccccc2)CCC1.
What is the InChIKey of 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol?
The InChIKey is GIMZNKDOPJQXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(9-5-10-14)13(15)8-11-18-17-16-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3.
What are the key properties of 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol?
1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol has a molecular weight of 268.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol is sourced from PubChem (CID 59956915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).