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

C28H40O6S2 — CID 91583354

IUPAC1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
SMILESCC1(C(O)CCSOOc2ccccc2)CCC1.CC1(C(O)CCSOOc2ccccc2)CCC1
InChIInChI=1S/2C14H20O3S/c2*1-14(9-5-10-14)13(15)8-11-18-17-16-12-6-3-2-4-7-12/h2*2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyXXJSTVAVINYBQN-UHFFFAOYSA-N
MW536.76 g/mol
LogP7.17
Rot. Bonds14

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

1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol (PubChem CID 91583354) has the molecular formula C28H40O6S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
PubChem CID91583354
Molecular FormulaC28H40O6S2
Molecular Weight536.76 g/mol
Exact Mass536.23
IUPAC Name1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol
SMILESCC1(C(O)CCSOOc2ccccc2)CCC1.CC1(C(O)CCSOOc2ccccc2)CCC1
InChIInChI=1S/2C14H20O3S/c2*1-14(9-5-10-14)13(15)8-11-18-17-16-12-6-3-2-4-7-12/h2*2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyXXJSTVAVINYBQN-UHFFFAOYSA-N
XLogP7.17
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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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 91583354) 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.CC1(C(O)CCSOOc2ccccc2)CCC1.
What is the InChIKey of 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol?
The InChIKey is XXJSTVAVINYBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O3S/c2*1-14(9-5-10-14)13(15)8-11-18-17-16-12-6-3-2-4-7-12/h2*2-4,6-7,13,15H,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 536.76 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclobutyl)-3-phenylperoxysulfanylpropan-1-ol is sourced from PubChem (CID 91583354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).