1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane

C70H176N2O6S2 — CID 160749387

IUPAC1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane
SMILESC.C.C1CCOC1.C1CCOCC1.C1CCSC1.C1CCSCC1.C1COCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1COCCO1.CN1CCCC1.CN1CCCCC1
InChIInChI=1S/C6H13N.C5H11N.C5H10O2.C5H10O.C5H10S.C4H8O2.C4H8O.C4H8S.15C2H6.2CH4/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-4-6-2-3-7-5;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;15*1-2;;/h2-6H2,1H3;2-5H2,1H3;5H,2-4H2,1H3;2*1-5H2;1-4H2;2*1-4H2;15*1-2H3;2*1H4
InChIKeyRWPQDMNOLZYDQZ-UHFFFAOYSA-N
MW1206.32 g/mol
LogP24.68
Rot. Bonds

About 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane

1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane (PubChem CID 160749387) has the molecular formula C70H176N2O6S2 and a molecular weight of 1206.32 g/mol. Its IUPAC name is 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane.

Molecular Properties

Compound Name1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane
PubChem CID160749387
Molecular FormulaC70H176N2O6S2
Molecular Weight1206.32 g/mol
Exact Mass1205.30
IUPAC Name1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane
SMILESC.C.C1CCOC1.C1CCOCC1.C1CCSC1.C1CCSCC1.C1COCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1COCCO1.CN1CCCC1.CN1CCCCC1
InChIInChI=1S/C6H13N.C5H11N.C5H10O2.C5H10O.C5H10S.C4H8O2.C4H8O.C4H8S.15C2H6.2CH4/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-4-6-2-3-7-5;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;15*1-2;;/h2-6H2,1H3;2-5H2,1H3;5H,2-4H2,1H3;2*1-5H2;1-4H2;2*1-4H2;15*1-2H3;2*1H4
InChIKeyRWPQDMNOLZYDQZ-UHFFFAOYSA-N
XLogP24.68
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.32
LogP ≤ 524.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane?
The IUPAC name of 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane (CID 160749387) is 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane.
What is the SMILES notation for 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane?
The canonical SMILES for 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane is C.C.C1CCOC1.C1CCOCC1.C1CCSC1.C1CCSCC1.C1COCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1COCCO1.CN1CCCC1.CN1CCCCC1.
What is the InChIKey of 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane?
The InChIKey is RWPQDMNOLZYDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C5H11N.C5H10O2.C5H10O.C5H10S.C4H8O2.C4H8O.C4H8S.15C2H6.2CH4/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-4-6-2-3-7-5;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;15*1-2;;/h2-6H2,1H3;2-5H2,1H3;5H,2-4H2,1H3;2*1-5H2;1-4H2;2*1-4H2;15*1-2H3;2*1H4.
What are the key properties of 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane?
1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane has a molecular weight of 1206.32 g/mol, XLogP of 24.68, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane;ethane;methane;2-methyl-1,4-dioxane;1-methylpiperidine;1-methylpyrrolidine;oxane;oxolane;thiane;thiolane is sourced from PubChem (CID 160749387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).