4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane

C18H28O2S — CID 10566781

IUPAC4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCCC1CC(Sc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C18H28O2S/c1-4-5-6-8-11-15-14-17(20-18(2,3)19-15)21-16-12-9-7-10-13-16/h7,9-10,12-13,15,17H,4-6,8,11,14H2,1-3H3
InChIKeyVOIDSOMJFXZHGO-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.62
Rot. Bonds7

About 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane

4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane (PubChem CID 10566781) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane
PubChem CID10566781
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane
SMILESCCCCCCC1CC(Sc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C18H28O2S/c1-4-5-6-8-11-15-14-17(20-18(2,3)19-15)21-16-12-9-7-10-13-16/h7,9-10,12-13,15,17H,4-6,8,11,14H2,1-3H3
InChIKeyVOIDSOMJFXZHGO-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.62
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

(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
11-Phenylsulfanylundecyl acetate
CID 10041835
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
(Phenylthio)acetic acid, decyl ester
CID 531630
(Phenylthio)acetic acid, undec-10-enyl ester
CID 531631
(Phenylthio)acetic acid, tridecyl ester
CID 531633
(Phenylthio)acetic acid, tetradecyl ester
CID 531634

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane?
The IUPAC name of 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane (CID 10566781) is 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane.
What is the SMILES notation for 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane?
The canonical SMILES for 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane is CCCCCCC1CC(Sc2ccccc2)OC(C)(C)O1.
What is the InChIKey of 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane?
The InChIKey is VOIDSOMJFXZHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-4-5-6-8-11-15-14-17(20-18(2,3)19-15)21-16-12-9-7-10-13-16/h7,9-10,12-13,15,17H,4-6,8,11,14H2,1-3H3.
What are the key properties of 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane?
4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane has a molecular weight of 308.49 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane is sourced from PubChem (CID 10566781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).