(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate

C18H36O4S — CID 22408814

IUPAC(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate
SMILESCCCCCCCC(S)C(=O)OCCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C18H36O4S/c1-7-8-9-10-11-12-15(23)16(19)20-14-13-18(5,6)22-21-17(2,3)4/h15,23H,7-14H2,1-6H3
InChIKeyRTEQHJIXSLXXPP-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.10
Rot. Bonds12

About (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate

(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate (PubChem CID 22408814) has the molecular formula C18H36O4S and a molecular weight of 348.55 g/mol. Its IUPAC name is (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate.

Molecular Properties

Compound Name(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate
PubChem CID22408814
Molecular FormulaC18H36O4S
Molecular Weight348.55 g/mol
Exact Mass348.23
IUPAC Name(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate
SMILESCCCCCCCC(S)C(=O)OCCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C18H36O4S/c1-7-8-9-10-11-12-15(23)16(19)20-14-13-18(5,6)22-21-17(2,3)4/h15,23H,7-14H2,1-6H3
InChIKeyRTEQHJIXSLXXPP-UHFFFAOYSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.10
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

octyl 2-sulfanyldecanoate;stannane
CID 173438957
methyl 2-sulfanylundecanoate
CID 90343263
2-tert-butylperoxy-2-methylheptane
CID 21475586
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
(2R)-2-sulfanyloctanamide
CID 141157978
hexyl 2-sulfanylbutanoate;silver
CID 87502481
dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate
CID 88613949
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
CID 57002972
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate?
The IUPAC name of (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate (CID 22408814) is (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate.
What is the SMILES notation for (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate?
The canonical SMILES for (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate is CCCCCCCC(S)C(=O)OCCC(C)(C)OOC(C)(C)C.
What is the InChIKey of (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate?
The InChIKey is RTEQHJIXSLXXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4S/c1-7-8-9-10-11-12-15(23)16(19)20-14-13-18(5,6)22-21-17(2,3)4/h15,23H,7-14H2,1-6H3.
What are the key properties of (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate?
(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate has a molecular weight of 348.55 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate is sourced from PubChem (CID 22408814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).