2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane

C24H46O4S — CID 20633387

IUPAC2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane
SMILESCC(C)(CCCCSCCCCC(C)(C)OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C24H46O4S/c1-23(2,27-21-13-5-9-17-25-21)15-7-11-19-29-20-12-8-16-24(3,4)28-22-14-6-10-18-26-22/h21-22H,5-20H2,1-4H3
InChIKeyLUIXQQZMNCAISE-UHFFFAOYSA-N
MW430.70 g/mol
LogP6.70
Rot. Bonds14

About 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane

2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane (PubChem CID 20633387) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane
PubChem CID20633387
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane
SMILESCC(C)(CCCCSCCCCC(C)(C)OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C24H46O4S/c1-23(2,27-21-13-5-9-17-25-21)15-7-11-19-29-20-12-8-16-24(3,4)28-22-14-6-10-18-26-22/h21-22H,5-20H2,1-4H3
InChIKeyLUIXQQZMNCAISE-UHFFFAOYSA-N
XLogP6.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 56.70
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-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane?
The IUPAC name of 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane (CID 20633387) is 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane.
What is the SMILES notation for 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane?
The canonical SMILES for 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane is CC(C)(CCCCSCCCCC(C)(C)OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane?
The InChIKey is LUIXQQZMNCAISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-23(2,27-21-13-5-9-17-25-21)15-7-11-19-29-20-12-8-16-24(3,4)28-22-14-6-10-18-26-22/h21-22H,5-20H2,1-4H3.
What are the key properties of 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane?
2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane has a molecular weight of 430.70 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane is sourced from PubChem (CID 20633387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).