tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane

C34H76O2S2 — CID 161150896

IUPACtetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane
SMILESC1CCOC1.C1CCOCC1.C1CCSC1.C1CCSCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C5H10O.C5H10S.C4H8O.C4H8S.4C4H10/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3/h2*1-5H2;2*1-4H2;4*4H,1-3H3
InChIKeyUOQWBKDQELVWCH-UHFFFAOYSA-N
MW581.11 g/mol
LogP12.05
Rot. Bonds

About tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane

tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane (PubChem CID 161150896) has the molecular formula C34H76O2S2 and a molecular weight of 581.11 g/mol. Its IUPAC name is tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane.

Molecular Properties

Compound Nametetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane
PubChem CID161150896
Molecular FormulaC34H76O2S2
Molecular Weight581.11 g/mol
Exact Mass580.53
IUPAC Nametetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane
SMILESC1CCOC1.C1CCOCC1.C1CCSC1.C1CCSCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C5H10O.C5H10S.C4H8O.C4H8S.4C4H10/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3/h2*1-5H2;2*1-4H2;4*4H,1-3H3
InChIKeyUOQWBKDQELVWCH-UHFFFAOYSA-N
XLogP12.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.11
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane?
The IUPAC name of tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane (CID 161150896) is tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane.
What is the SMILES notation for tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane?
The canonical SMILES for tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane is C1CCOC1.C1CCOCC1.C1CCSC1.C1CCSCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.
What is the InChIKey of tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane?
The InChIKey is UOQWBKDQELVWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C5H10S.C4H8O.C4H8S.4C4H10/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3/h2*1-5H2;2*1-4H2;4*4H,1-3H3.
What are the key properties of tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane?
tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane has a molecular weight of 581.11 g/mol, XLogP of 12.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane is sourced from PubChem (CID 161150896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).