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

C80H178N2O3S3 — CID 160735927

IUPACethane;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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCCN1.CC(C)C1CCCCO1.CC(C)C1CCCCS1.CC(C)C1CCCNC1.CC(C)C1CCCOC1.CC(C)C1CCCSC1.CC(C)C1CCOCC1.CC(C)C1CCSCC1
InChIInChI=1S/2C8H17N.3C8H16O.3C8H16S.8C2H6/c1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;8*1-2/h2*7-9H,3-6H2,1-2H3;6*7-8H,3-6H2,1-2H3;8*1-2H3
InChIKeyRUYFMIJFNHISEB-UHFFFAOYSA-N
MW1312.52 g/mol
LogP26.48
Rot. Bonds8

About 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

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 (PubChem CID 160735927) has the molecular formula C80H178N2O3S3 and a molecular weight of 1312.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID160735927
Molecular FormulaC80H178N2O3S3
Molecular Weight1312.52 g/mol
Exact Mass1311.30
IUPAC Nameethane;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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCCN1.CC(C)C1CCCCO1.CC(C)C1CCCCS1.CC(C)C1CCCNC1.CC(C)C1CCCOC1.CC(C)C1CCCSC1.CC(C)C1CCOCC1.CC(C)C1CCSCC1
InChIInChI=1S/2C8H17N.3C8H16O.3C8H16S.8C2H6/c1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;8*1-2/h2*7-9H,3-6H2,1-2H3;6*7-8H,3-6H2,1-2H3;8*1-2H3
InChIKeyRUYFMIJFNHISEB-UHFFFAOYSA-N
XLogP26.48
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.52
LogP ≤ 526.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCCN1.CC(C)C1CCCCO1.CC(C)C1CCCCS1.CC(C)C1CCCNC1.CC(C)C1CCCOC1.CC(C)C1CCCSC1.CC(C)C1CCOCC1.CC(C)C1CCSCC1.
What is the InChIKey of 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?
The InChIKey is RUYFMIJFNHISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17N.3C8H16O.3C8H16S.8C2H6/c1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;8*1-2/h2*7-9H,3-6H2,1-2H3;6*7-8H,3-6H2,1-2H3;8*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1312.52 g/mol, XLogP of 26.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160735927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).