2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane

C26H50O4S — CID 10072886

IUPAC2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane
SMILESCC(C)(CCCCSCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C26H50O4S/c1-25(2,21-29-23-13-5-9-17-27-23)15-7-11-19-31-20-12-8-16-26(3,4)22-30-24-14-6-10-18-28-24/h23-24H,5-22H2,1-4H3
InChIKeyVRSUAEIFUULQBH-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.20
Rot. Bonds16

About 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane

2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane (PubChem CID 10072886) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane.

Molecular Properties

Compound Name2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane
PubChem CID10072886
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Name2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane
SMILESCC(C)(CCCCSCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C26H50O4S/c1-25(2,21-29-23-13-5-9-17-27-23)15-7-11-19-31-20-12-8-16-26(3,4)22-30-24-14-6-10-18-28-24/h23-24H,5-22H2,1-4H3
InChIKeyVRSUAEIFUULQBH-UHFFFAOYSA-N
XLogP7.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane?
The IUPAC name of 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane (CID 10072886) is 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane.
What is the SMILES notation for 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane?
The canonical SMILES for 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane is CC(C)(CCCCSCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.
What is the InChIKey of 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane?
The InChIKey is VRSUAEIFUULQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-25(2,21-29-23-13-5-9-17-27-23)15-7-11-19-31-20-12-8-16-26(3,4)22-30-24-14-6-10-18-28-24/h23-24H,5-22H2,1-4H3.
What are the key properties of 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane?
2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane has a molecular weight of 458.75 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane is sourced from PubChem (CID 10072886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).