2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane

C30H58O2S2 — CID 10962327

IUPAC2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane
SMILESCCCCCCCCCCCCCCCC1(CCCCCCOC2CCCCO2)SCCCS1
InChIInChI=1S/C30H58O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-30(33-27-21-28-34-30)24-18-14-15-19-25-31-29-22-16-20-26-32-29/h29H,2-28H2,1H3
InChIKeyXVMNUWNLTGPOPD-UHFFFAOYSA-N
MW514.93 g/mol
LogP10.53
Rot. Bonds22

About 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane

2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane (PubChem CID 10962327) has the molecular formula C30H58O2S2 and a molecular weight of 514.93 g/mol. Its IUPAC name is 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane.

Molecular Properties

Compound Name2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane
PubChem CID10962327
Molecular FormulaC30H58O2S2
Molecular Weight514.93 g/mol
Exact Mass514.39
IUPAC Name2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane
SMILESCCCCCCCCCCCCCCCC1(CCCCCCOC2CCCCO2)SCCCS1
InChIInChI=1S/C30H58O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-30(33-27-21-28-34-30)24-18-14-15-19-25-31-29-22-16-20-26-32-29/h29H,2-28H2,1H3
InChIKeyXVMNUWNLTGPOPD-UHFFFAOYSA-N
XLogP10.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(1,3-Dithian-2-yl)decoxy]oxane
CID 15685599
1-[2-[10-(Oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol
CID 15685600
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
2-[2-[2-[2-(2-Pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane
CID 134936487
2-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
2-Butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
CID 10892575
2-(2,2-Dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane
CID 14198002
2-(2-Butylsulfanyl-3-octadecoxypropoxy)oxane
CID 20432199
2-[7,7,7-Tris(methylsulfanyl)heptoxy]oxane
CID 54415301
2-[7-(4-Methylsulfanylbutoxy)heptoxy]oxane
CID 58019337
2-[1-(Oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane
CID 67551576

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane?
The IUPAC name of 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane (CID 10962327) is 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane.
What is the SMILES notation for 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane?
The canonical SMILES for 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane is CCCCCCCCCCCCCCCC1(CCCCCCOC2CCCCO2)SCCCS1.
What is the InChIKey of 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane?
The InChIKey is XVMNUWNLTGPOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-30(33-27-21-28-34-30)24-18-14-15-19-25-31-29-22-16-20-26-32-29/h29H,2-28H2,1H3.
What are the key properties of 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane?
2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane has a molecular weight of 514.93 g/mol, XLogP of 10.53, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-pentadecyl-1,3-dithian-2-yl)hexoxy]oxane is sourced from PubChem (CID 10962327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).