2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane

C15H28O2S2 — CID 102312865

IUPAC2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane
SMILESCC(C)(CCCOC1CCCCO1)C1SCCCS1
InChIInChI=1S/C15H28O2S2/c1-15(2,14-18-11-6-12-19-14)8-5-10-17-13-7-3-4-9-16-13/h13-14H,3-12H2,1-2H3
InChIKeyKBGQACUPUISKAF-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.53
Rot. Bonds6

About 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane

2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane (PubChem CID 102312865) has the molecular formula C15H28O2S2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane
PubChem CID102312865
Molecular FormulaC15H28O2S2
Molecular Weight304.52 g/mol
Exact Mass304.15
IUPAC Name2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane
SMILESCC(C)(CCCOC1CCCCO1)C1SCCCS1
InChIInChI=1S/C15H28O2S2/c1-15(2,14-18-11-6-12-19-14)8-5-10-17-13-7-3-4-9-16-13/h13-14H,3-12H2,1-2H3
InChIKeyKBGQACUPUISKAF-UHFFFAOYSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.53
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-(4,4-dimethylpentoxy)oxane
CID 59628221
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-(6-methylheptoxy)oxane
CID 139685112
2-methyl-2-[4-(oxan-2-yloxy)butyl]propane-1,3-diamine
CID 19088341
2-octacosoxyoxane
CID 11214102
2-[3-[3-[3-(oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(12-bromododecoxy)oxane
CID 11078592
2-[5-(oxiran-2-yl)pentoxy]oxane
CID 169009121

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane (CID 102312865) is 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane is CC(C)(CCCOC1CCCCO1)C1SCCCS1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane?
The InChIKey is KBGQACUPUISKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S2/c1-15(2,14-18-11-6-12-19-14)8-5-10-17-13-7-3-4-9-16-13/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane?
2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane has a molecular weight of 304.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane is sourced from PubChem (CID 102312865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).