1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane

C22H36O3S — CID 143180569

IUPAC1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane
SMILESCOC1(OOC(C)CSc2ccccc2)CCCCCCCCCCC1
InChIInChI=1S/C22H36O3S/c1-20(19-26-21-15-11-10-12-16-21)24-25-22(23-2)17-13-8-6-4-3-5-7-9-14-18-22/h10-12,15-16,20H,3-9,13-14,17-19H2,1-2H3
InChIKeyIUECCHVPIQNHNK-UHFFFAOYSA-N
MW380.59 g/mol
LogP6.76
Rot. Bonds7

About 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane

1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane (PubChem CID 143180569) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane.

Molecular Properties

Compound Name1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane
PubChem CID143180569
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC Name1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane
SMILESCOC1(OOC(C)CSc2ccccc2)CCCCCCCCCCC1
InChIInChI=1S/C22H36O3S/c1-20(19-26-21-15-11-10-12-16-21)24-25-22(23-2)17-13-8-6-4-3-5-7-9-14-18-22/h10-12,15-16,20H,3-9,13-14,17-19H2,1-2H3
InChIKeyIUECCHVPIQNHNK-UHFFFAOYSA-N
XLogP6.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-Octoxyethylsulfonylbenzene
CID 44377556
1-(Phenylsulfanyl)-2-octanol
CID 11276474
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
11-Phenylsulfanylundecyl acetate
CID 10041835
1-(t-Butyl-thioethyl)nonyl (phenyltelluro)formate
CID 10814990
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol
CID 14934687
(Phenylthio)acetic acid, heptyl ester
CID 531628
(Phenylthio)acetic acid, decyl ester
CID 531630
(Phenylthio)acetic acid, undec-10-enyl ester
CID 531631

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane?
The IUPAC name of 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane (CID 143180569) is 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane.
What is the SMILES notation for 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane?
The canonical SMILES for 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane is COC1(OOC(C)CSc2ccccc2)CCCCCCCCCCC1.
What is the InChIKey of 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane?
The InChIKey is IUECCHVPIQNHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3S/c1-20(19-26-21-15-11-10-12-16-21)24-25-22(23-2)17-13-8-6-4-3-5-7-9-14-18-22/h10-12,15-16,20H,3-9,13-14,17-19H2,1-2H3.
What are the key properties of 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane?
1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane has a molecular weight of 380.59 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(1-phenylsulfanylpropan-2-ylperoxy)cyclododecane is sourced from PubChem (CID 143180569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).