4-[tris(methylperoxy)methyl]dodecane-1-thiol

C16H34O6S — CID 151191840

IUPAC4-[tris(methylperoxy)methyl]dodecane-1-thiol
SMILESCCCCCCCCC(CCCS)C(OOC)(OOC)OOC
InChIInChI=1S/C16H34O6S/c1-5-6-7-8-9-10-12-15(13-11-14-23)16(20-17-2,21-18-3)22-19-4/h15,23H,5-14H2,1-4H3
InChIKeyNGMFNSOMYHDLFK-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.45
Rot. Bonds17

About 4-[tris(methylperoxy)methyl]dodecane-1-thiol

4-[tris(methylperoxy)methyl]dodecane-1-thiol (PubChem CID 151191840) has the molecular formula C16H34O6S and a molecular weight of 354.51 g/mol. Its IUPAC name is 4-[tris(methylperoxy)methyl]dodecane-1-thiol.

Molecular Properties

Compound Name4-[tris(methylperoxy)methyl]dodecane-1-thiol
PubChem CID151191840
Molecular FormulaC16H34O6S
Molecular Weight354.51 g/mol
Exact Mass354.21
IUPAC Name4-[tris(methylperoxy)methyl]dodecane-1-thiol
SMILESCCCCCCCCC(CCCS)C(OOC)(OOC)OOC
InChIInChI=1S/C16H34O6S/c1-5-6-7-8-9-10-12-15(13-11-14-23)16(20-17-2,21-18-3)22-19-4/h15,23H,5-14H2,1-4H3
InChIKeyNGMFNSOMYHDLFK-UHFFFAOYSA-N
XLogP4.45
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyldecane-1-thiol
CID 88900785
6-(trimethoxymethyl)tridecane
CID 151806345
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol
CID 126685198
3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150365228
3-(trimethoxymethyl)undecane
CID 150552650
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
CID 57048669
4-ethyldecane-1-thiol
CID 87200065
3-nonylhexane-1,6-dithiol
CID 88810503

Frequently Asked Questions

What is the IUPAC name of 4-[tris(methylperoxy)methyl]dodecane-1-thiol?
The IUPAC name of 4-[tris(methylperoxy)methyl]dodecane-1-thiol (CID 151191840) is 4-[tris(methylperoxy)methyl]dodecane-1-thiol.
What is the SMILES notation for 4-[tris(methylperoxy)methyl]dodecane-1-thiol?
The canonical SMILES for 4-[tris(methylperoxy)methyl]dodecane-1-thiol is CCCCCCCCC(CCCS)C(OOC)(OOC)OOC.
What is the InChIKey of 4-[tris(methylperoxy)methyl]dodecane-1-thiol?
The InChIKey is NGMFNSOMYHDLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6S/c1-5-6-7-8-9-10-12-15(13-11-14-23)16(20-17-2,21-18-3)22-19-4/h15,23H,5-14H2,1-4H3.
What are the key properties of 4-[tris(methylperoxy)methyl]dodecane-1-thiol?
4-[tris(methylperoxy)methyl]dodecane-1-thiol has a molecular weight of 354.51 g/mol, XLogP of 4.45, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tris(methylperoxy)methyl]dodecane-1-thiol is sourced from PubChem (CID 151191840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).