6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane

C33H57ClO3S — CID 71598076

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1
InChIInChI=1S/C33H57ClO3S/c1-4-6-8-10-12-14-16-18-20-26-33(27-21-19-17-15-13-11-9-7-5-2)35-28-32(3,36-37-33)29-38-31-24-22-30(34)23-25-31/h22-25H,4-21,26-29H2,1-3H3
InChIKeyOZGRTUUWJSNXGF-UHFFFAOYSA-N
MW569.34 g/mol
LogP11.71
Rot. Bonds23

About 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane

6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane (PubChem CID 71598076) has the molecular formula C33H57ClO3S and a molecular weight of 569.34 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
PubChem CID71598076
Molecular FormulaC33H57ClO3S
Molecular Weight569.34 g/mol
Exact Mass568.37
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1
InChIInChI=1S/C33H57ClO3S/c1-4-6-8-10-12-14-16-18-20-26-33(27-21-19-17-15-13-11-9-7-5-2)35-28-32(3,36-37-33)29-38-31-24-22-30(34)23-25-31/h22-25H,4-21,26-29H2,1-3H3
InChIKeyOZGRTUUWJSNXGF-UHFFFAOYSA-N
XLogP11.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Chlorophenyl)sulfonylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11417105
8-(4-Chloro-phenylsulfanylmethyl)-8-methyl-6,7,10 trioxa-spiro[4.5]decane
CID 11580482
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
CID 44420364
3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
CID 71597171
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
3,3-Dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71597949
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598354
3-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11688488

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane (CID 71598076) is 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane is CCCCCCCCCCCC1(CCCCCCCCCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane?
The InChIKey is OZGRTUUWJSNXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57ClO3S/c1-4-6-8-10-12-14-16-18-20-26-33(27-21-19-17-15-13-11-9-7-5-2)35-28-32(3,36-37-33)29-38-31-24-22-30(34)23-25-31/h22-25H,4-21,26-29H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane?
6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane has a molecular weight of 569.34 g/mol, XLogP of 11.71, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane is sourced from PubChem (CID 71598076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).