benzenecarboperoxoic acid;dodecane-1-thiol;toluene

C26H40O3S — CID 88671214

IUPACbenzenecarboperoxoic acid;dodecane-1-thiol;toluene
SMILESCCCCCCCCCCCCS.Cc1ccccc1.O=C(OO)c1ccccc1
InChIInChI=1S/C12H26S.C7H6O3.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13;8-7(10-9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h13H,2-12H2,1H3;1-5,9H;2-6H,1H3
InChIKeyXMLMCVVONODHMZ-UHFFFAOYSA-N
MW432.67 g/mol
LogP8.15
Rot. Bonds11

About benzenecarboperoxoic acid;dodecane-1-thiol;toluene

benzenecarboperoxoic acid;dodecane-1-thiol;toluene (PubChem CID 88671214) has the molecular formula C26H40O3S and a molecular weight of 432.67 g/mol. Its IUPAC name is benzenecarboperoxoic acid;dodecane-1-thiol;toluene.

Molecular Properties

Compound Namebenzenecarboperoxoic acid;dodecane-1-thiol;toluene
PubChem CID88671214
Molecular FormulaC26H40O3S
Molecular Weight432.67 g/mol
Exact Mass432.27
IUPAC Namebenzenecarboperoxoic acid;dodecane-1-thiol;toluene
SMILESCCCCCCCCCCCCS.Cc1ccccc1.O=C(OO)c1ccccc1
InChIInChI=1S/C12H26S.C7H6O3.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13;8-7(10-9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h13H,2-12H2,1H3;1-5,9H;2-6H,1H3
InChIKeyXMLMCVVONODHMZ-UHFFFAOYSA-N
XLogP8.15
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 58.15
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzenecarboperoxoic acid;propane
CID 87106834
dodecane-1-thiol;prop-1-en-2-ylbenzene
CID 157159837
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
heptane;phenyl 4-methylbenzoate
CID 174915519
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
ethyl benzoate;toluene
CID 23150750
hexyl benzoate
CID 23235
decane;sulfane;toluene
CID 157105742
ethane;heptane;toluene
CID 145106448
CID 162308343
CID 162308343
CID 172820816
CID 172820816

Frequently Asked Questions

What is the IUPAC name of benzenecarboperoxoic acid;dodecane-1-thiol;toluene?
The IUPAC name of benzenecarboperoxoic acid;dodecane-1-thiol;toluene (CID 88671214) is benzenecarboperoxoic acid;dodecane-1-thiol;toluene.
What is the SMILES notation for benzenecarboperoxoic acid;dodecane-1-thiol;toluene?
The canonical SMILES for benzenecarboperoxoic acid;dodecane-1-thiol;toluene is CCCCCCCCCCCCS.Cc1ccccc1.O=C(OO)c1ccccc1.
What is the InChIKey of benzenecarboperoxoic acid;dodecane-1-thiol;toluene?
The InChIKey is XMLMCVVONODHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C7H6O3.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13;8-7(10-9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h13H,2-12H2,1H3;1-5,9H;2-6H,1H3.
What are the key properties of benzenecarboperoxoic acid;dodecane-1-thiol;toluene?
benzenecarboperoxoic acid;dodecane-1-thiol;toluene has a molecular weight of 432.67 g/mol, XLogP of 8.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboperoxoic acid;dodecane-1-thiol;toluene is sourced from PubChem (CID 88671214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).