2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane

C45H103NOS — CID 159215196

IUPAC2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)C1CCCNC1C(C)C.CC(C)C1CCCOC1C(C)C.CC(C)C1CCCSC1C(C)C
InChIInChI=1S/C11H23N.C11H22O.C11H22S.6C2H6/c3*1-8(2)10-6-5-7-12-11(10)9(3)4;6*1-2/h8-12H,5-7H2,1-4H3;2*8-11H,5-7H2,1-4H3;6*1-2H3
InChIKeyKQYZWLZHVNNUBH-UHFFFAOYSA-N
MW706.39 g/mol
LogP15.73
Rot. Bonds6

About 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane

2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane (PubChem CID 159215196) has the molecular formula C45H103NOS and a molecular weight of 706.39 g/mol. Its IUPAC name is 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane.

Molecular Properties

Compound Name2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane
PubChem CID159215196
Molecular FormulaC45H103NOS
Molecular Weight706.39 g/mol
Exact Mass705.78
IUPAC Name2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)C1CCCNC1C(C)C.CC(C)C1CCCOC1C(C)C.CC(C)C1CCCSC1C(C)C
InChIInChI=1S/C11H23N.C11H22O.C11H22S.6C2H6/c3*1-8(2)10-6-5-7-12-11(10)9(3)4;6*1-2/h8-12H,5-7H2,1-4H3;2*8-11H,5-7H2,1-4H3;6*1-2H3
InChIKeyKQYZWLZHVNNUBH-UHFFFAOYSA-N
XLogP15.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.39
LogP ≤ 515.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)piperidine
CID 112563249
3-[1-Fluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethyl]piperidine
CID 115918039
2-[2-Fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propyl]piperidine
CID 116010930
2-[2-Fluoro-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propyl]piperidine
CID 116010992
3-[2-Fluoro-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propyl]morpholine
CID 116011283
3-[5-(Thian-3-yl)oxan-3-yl]piperidine
CID 130360612
(2R,6R)-2-[5-[(3R,5R)-5-methylthiomorpholin-3-yl]hexan-2-yl]-6-propan-2-ylmorpholine
CID 139310342
5-(3-Methyl-4-thiomorpholin-2-ylbutan-2-yl)-2-propylmorpholine
CID 149124486
(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine
CID 159969975
2,3-Di(propan-2-yl)-1,4-dioxane;2,3-di(propan-2-yl)-1,4-dithiane;2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)-1,4-oxathiane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane
CID 160302711
Ethane;2-propan-2-yloxane;3-propan-2-yloxane;4-propan-2-yloxane;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propan-2-ylthiane;3-propan-2-ylthiane;4-propan-2-ylthiane
CID 160735927
Propane;2-propan-2-yloxane;2-propan-2-ylpiperidine;2-propan-2-ylthiane
CID 161205550

Frequently Asked Questions

What is the IUPAC name of 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane?
The IUPAC name of 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane (CID 159215196) is 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane.
What is the SMILES notation for 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane?
The canonical SMILES for 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane is CC.CC.CC.CC.CC.CC.CC(C)C1CCCNC1C(C)C.CC(C)C1CCCOC1C(C)C.CC(C)C1CCCSC1C(C)C.
What is the InChIKey of 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane?
The InChIKey is KQYZWLZHVNNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C11H22O.C11H22S.6C2H6/c3*1-8(2)10-6-5-7-12-11(10)9(3)4;6*1-2/h8-12H,5-7H2,1-4H3;2*8-11H,5-7H2,1-4H3;6*1-2H3.
What are the key properties of 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane?
2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane has a molecular weight of 706.39 g/mol, XLogP of 15.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propan-2-yl)oxane;2,3-di(propan-2-yl)piperidine;2,3-di(propan-2-yl)thiane;ethane is sourced from PubChem (CID 159215196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).