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

C20H32O2S — CID 10042669

IUPAC(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCC[C@H]1C[C@H](Sc2ccccc2)O[C@@H](C(C)(C)C)O1
InChIInChI=1S/C20H32O2S/c1-5-6-7-9-12-16-15-18(22-19(21-16)20(2,3)4)23-17-13-10-8-11-14-17/h8,10-11,13-14,16,18-19H,5-7,9,12,15H2,1-4H3/t16-,18-,19-/m0/s1
InChIKeyCSCXYJLTKLCEKA-WDSOQIARSA-N
MW336.54 g/mol
LogP6.25
Rot. Bonds7

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

(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane (PubChem CID 10042669) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
PubChem CID10042669
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCC[C@H]1C[C@H](Sc2ccccc2)O[C@@H](C(C)(C)C)O1
InChIInChI=1S/C20H32O2S/c1-5-6-7-9-12-16-15-18(22-19(21-16)20(2,3)4)23-17-13-10-8-11-14-17/h8,10-11,13-14,16,18-19H,5-7,9,12,15H2,1-4H3/t16-,18-,19-/m0/s1
InChIKeyCSCXYJLTKLCEKA-WDSOQIARSA-N
XLogP6.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.25
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

6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
(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
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
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
(6R)-2,2-dimethyl-4-phenylsulfanyl-6-propan-2-yl-1,3-dioxane
CID 134890527
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928791
(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane
CID 134986391
2-(3,7,16,20-Tetramethyl-9-phenylthioheneicosa-3,7,11,15,19-pentaenyl)-[1,3]dioxane
CID 5368800
1,1-Di(propan-2-yloxy)propan-2-ylsulfanylbenzene
CID 10084415

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane?
The IUPAC name of (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane (CID 10042669) is (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane?
The canonical SMILES for (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane is CCCCCC[C@H]1C[C@H](Sc2ccccc2)O[C@@H](C(C)(C)C)O1.
What is the InChIKey of (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane?
The InChIKey is CSCXYJLTKLCEKA-WDSOQIARSA-N. The full InChI is InChI=1S/C20H32O2S/c1-5-6-7-9-12-16-15-18(22-19(21-16)20(2,3)4)23-17-13-10-8-11-14-17/h8,10-11,13-14,16,18-19H,5-7,9,12,15H2,1-4H3/t16-,18-,19-/m0/s1.
What are the key properties of (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane?
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane has a molecular weight of 336.54 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane is sourced from PubChem (CID 10042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).