(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane

C17H26O2S — CID 10266477

IUPAC(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCC[C@H]1C[C@H](Sc2ccccc2)O[C@@H](C)O1
InChIInChI=1S/C17H26O2S/c1-3-4-5-7-10-15-13-17(19-14(2)18-15)20-16-11-8-6-9-12-16/h6,8-9,11-12,14-15,17H,3-5,7,10,13H2,1-2H3/t14-,15-,17-/m0/s1
InChIKeyQLNKZZUEAYXUGB-ZOBUZTSGSA-N
MW294.46 g/mol
LogP5.23
Rot. Bonds7

About (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane

(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane (PubChem CID 10266477) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane
PubChem CID10266477
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCC[C@H]1C[C@H](Sc2ccccc2)O[C@@H](C)O1
InChIInChI=1S/C17H26O2S/c1-3-4-5-7-10-15-13-17(19-14(2)18-15)20-16-11-8-6-9-12-16/h6,8-9,11-12,14-15,17H,3-5,7,10,13H2,1-2H3/t14-,15-,17-/m0/s1
InChIKeyQLNKZZUEAYXUGB-ZOBUZTSGSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
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6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
(Phenylthio)acetic acid, 4-hexadecyl ester
CID 531734
(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
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
8-(Oxan-2-yloxy)-5-phenylsulfanyloct-3-yn-2-one
CID 12095467
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
5-(Methoxymethoxy)undec-1-en-2-ylsulfanylbenzene
CID 14172398
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane?
The IUPAC name of (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane (CID 10266477) is (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane?
The canonical SMILES for (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane is CCCCCC[C@H]1C[C@H](Sc2ccccc2)O[C@@H](C)O1.
What is the InChIKey of (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane?
The InChIKey is QLNKZZUEAYXUGB-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H26O2S/c1-3-4-5-7-10-15-13-17(19-14(2)18-15)20-16-11-8-6-9-12-16/h6,8-9,11-12,14-15,17H,3-5,7,10,13H2,1-2H3/t14-,15-,17-/m0/s1.
What are the key properties of (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane?
(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane has a molecular weight of 294.46 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane is sourced from PubChem (CID 10266477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).