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

C19H29ClO3S — CID 71598075

IUPAC3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
SMILESCCCCC1(CCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1
InChIInChI=1S/C19H29ClO3S/c1-4-6-12-19(13-7-5-2)21-14-18(3,22-23-19)15-24-17-10-8-16(20)9-11-17/h8-11H,4-7,12-15H2,1-3H3
InChIKeyQYBBXUXDCCLERU-UHFFFAOYSA-N
MW372.96 g/mol
LogP6.25
Rot. Bonds9

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

3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane (PubChem CID 71598075) has the molecular formula C19H29ClO3S and a molecular weight of 372.96 g/mol. Its IUPAC name is 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane.

Molecular Properties

Compound Name3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
PubChem CID71598075
Molecular FormulaC19H29ClO3S
Molecular Weight372.96 g/mol
Exact Mass372.15
IUPAC Name3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
SMILESCCCCC1(CCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1
InChIInChI=1S/C19H29ClO3S/c1-4-6-12-19(13-7-5-2)21-14-18(3,22-23-19)15-24-17-10-8-16(20)9-11-17/h8-11H,4-7,12-15H2,1-3H3
InChIKeyQYBBXUXDCCLERU-UHFFFAOYSA-N
XLogP6.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.96
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
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
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
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
2-(4-Chlorophenyl)sulfanyl-1,4-dioxane
CID 122225040

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane?
The IUPAC name of 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane (CID 71598075) is 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane.
What is the SMILES notation for 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane?
The canonical SMILES for 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane is CCCCC1(CCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1.
What is the InChIKey of 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane?
The InChIKey is QYBBXUXDCCLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO3S/c1-4-6-12-19(13-7-5-2)21-14-18(3,22-23-19)15-24-17-10-8-16(20)9-11-17/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane?
3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane has a molecular weight of 372.96 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane is sourced from PubChem (CID 71598075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).