6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane

C21H34O3S — CID 71597172

IUPAC6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(C)(CSc2ccccc2)OO1
InChIInChI=1S/C21H34O3S/c1-4-6-11-15-21(16-12-7-5-2)22-17-20(3,23-24-21)18-25-19-13-9-8-10-14-19/h8-10,13-14H,4-7,11-12,15-18H2,1-3H3
InChIKeyBCCJGYPOZSHCBN-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.37
Rot. Bonds11

About 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane

6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane (PubChem CID 71597172) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane.

Molecular Properties

Compound Name6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
PubChem CID71597172
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(C)(CSc2ccccc2)OO1
InChIInChI=1S/C21H34O3S/c1-4-6-11-15-21(16-12-7-5-2)22-17-20(3,23-24-21)18-25-19-13-9-8-10-14-19/h8-10,13-14H,4-7,11-12,15-18H2,1-3H3
InChIKeyBCCJGYPOZSHCBN-UHFFFAOYSA-N
XLogP6.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.37
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

9-Methyl-9-(phenylsulfanylmethyl)-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11312870
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
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)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
7-Methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
CID 11323093
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane?
The IUPAC name of 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane (CID 71597172) is 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane.
What is the SMILES notation for 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane?
The canonical SMILES for 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane is CCCCCC1(CCCCC)OCC(C)(CSc2ccccc2)OO1.
What is the InChIKey of 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane?
The InChIKey is BCCJGYPOZSHCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-4-6-11-15-21(16-12-7-5-2)22-17-20(3,23-24-21)18-25-19-13-9-8-10-14-19/h8-10,13-14H,4-7,11-12,15-18H2,1-3H3.
What are the key properties of 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane?
6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane has a molecular weight of 366.57 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane is sourced from PubChem (CID 71597172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).