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

C21H33ClO3S — CID 71598074

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1
InChIInChI=1S/C21H33ClO3S/c1-4-6-8-14-21(15-9-7-5-2)23-16-20(3,24-25-21)17-26-19-12-10-18(22)11-13-19/h10-13H,4-9,14-17H2,1-3H3
InChIKeyHSKAJDJEKZOOBP-UHFFFAOYSA-N
MW401.01 g/mol
LogP7.03
Rot. Bonds11

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

6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane (PubChem CID 71598074) has the molecular formula C21H33ClO3S and a molecular weight of 401.01 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
PubChem CID71598074
Molecular FormulaC21H33ClO3S
Molecular Weight401.01 g/mol
Exact Mass400.18
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1
InChIInChI=1S/C21H33ClO3S/c1-4-6-8-14-21(15-9-7-5-2)23-16-20(3,24-25-21)17-26-19-12-10-18(22)11-13-19/h10-13H,4-9,14-17H2,1-3H3
InChIKeyHSKAJDJEKZOOBP-UHFFFAOYSA-N
XLogP7.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.01
LogP ≤ 57.03
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]-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
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
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
3-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927967

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane (CID 71598074) is 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane is CCCCCC1(CCCCC)OCC(C)(CSc2ccc(Cl)cc2)OO1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane?
The InChIKey is HSKAJDJEKZOOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO3S/c1-4-6-8-14-21(15-9-7-5-2)23-16-20(3,24-25-21)17-26-19-12-10-18(22)11-13-19/h10-13H,4-9,14-17H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane?
6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane has a molecular weight of 401.01 g/mol, XLogP of 7.03, 11 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-dipentyl-1,2,4-trioxane is sourced from PubChem (CID 71598074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).