2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane

C26H50O4S — CID 22743141

IUPAC2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane
SMILESCC(C)(C)CCCC(OC1CCCCO1)SC(CCCC(C)(C)C)OC1CCCCO1
InChIInChI=1S/C26H50O4S/c1-25(2,3)17-11-15-23(29-21-13-7-9-19-27-21)31-24(16-12-18-26(4,5)6)30-22-14-8-10-20-28-22/h21-24H,7-20H2,1-6H3
InChIKeyONQZGGWCUFHZQV-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.89
Rot. Bonds12

About 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane

2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane (PubChem CID 22743141) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane.

Molecular Properties

Compound Name2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane
PubChem CID22743141
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Name2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane
SMILESCC(C)(C)CCCC(OC1CCCCO1)SC(CCCC(C)(C)C)OC1CCCCO1
InChIInChI=1S/C26H50O4S/c1-25(2,3)17-11-15-23(29-21-13-7-9-19-27-21)31-24(16-12-18-26(4,5)6)30-22-14-8-10-20-28-22/h21-24H,7-20H2,1-6H3
InChIKeyONQZGGWCUFHZQV-UHFFFAOYSA-N
XLogP7.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane?
The IUPAC name of 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane (CID 22743141) is 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane.
What is the SMILES notation for 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane?
The canonical SMILES for 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane is CC(C)(C)CCCC(OC1CCCCO1)SC(CCCC(C)(C)C)OC1CCCCO1.
What is the InChIKey of 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane?
The InChIKey is ONQZGGWCUFHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-25(2,3)17-11-15-23(29-21-13-7-9-19-27-21)31-24(16-12-18-26(4,5)6)30-22-14-8-10-20-28-22/h21-24H,7-20H2,1-6H3.
What are the key properties of 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane?
2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane has a molecular weight of 458.75 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5,5-dimethyl-1-(oxan-2-yloxy)hexyl]sulfanyl-5,5-dimethylhexoxy]oxane is sourced from PubChem (CID 22743141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).