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

C17H26O3S — CID 71597173

IUPAC6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
SMILESCCCC1(CCC)OCC(C)(CSc2ccccc2)OO1
InChIInChI=1S/C17H26O3S/c1-4-11-17(12-5-2)18-13-16(3,19-20-17)14-21-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3
InChIKeyPFMYQXJCICBDHD-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.81
Rot. Bonds7

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

6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane (PubChem CID 71597173) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
PubChem CID71597173
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
SMILESCCCC1(CCC)OCC(C)(CSc2ccccc2)OO1
InChIInChI=1S/C17H26O3S/c1-4-11-17(12-5-2)18-13-16(3,19-20-17)14-21-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3
InChIKeyPFMYQXJCICBDHD-UHFFFAOYSA-N
XLogP4.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.81
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

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
9-Methyl-9-(phenylsulfanylmethyl)-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11312870
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
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
2-Phenylsulfanyl-1,4-dioxane
CID 67387380
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane?
The IUPAC name of 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane (CID 71597173) is 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane.
What is the SMILES notation for 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane?
The canonical SMILES for 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane is CCCC1(CCC)OCC(C)(CSc2ccccc2)OO1.
What is the InChIKey of 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane?
The InChIKey is PFMYQXJCICBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-4-11-17(12-5-2)18-13-16(3,19-20-17)14-21-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3.
What are the key properties of 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane?
6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane has a molecular weight of 310.46 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane is sourced from PubChem (CID 71597173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).