4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide

C26H52O4S — CID 159218360

IUPAC4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O2S.C9H18O.C8H16O/c1-9(2,3)8-4-6-12(10,11)7-5-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyKRJDFNIIKOTUAG-UHFFFAOYSA-N
MW460.77 g/mol
LogP6.39
Rot. Bonds

About 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide

4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide (PubChem CID 159218360) has the molecular formula C26H52O4S and a molecular weight of 460.77 g/mol. Its IUPAC name is 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
PubChem CID159218360
Molecular FormulaC26H52O4S
Molecular Weight460.77 g/mol
Exact Mass460.36
IUPAC Name4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O2S.C9H18O.C8H16O/c1-9(2,3)8-4-6-12(10,11)7-5-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyKRJDFNIIKOTUAG-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Tert-butyloxane;4-tert-butylthiane 1,1-dioxide
CID 157062529
4-Ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide
CID 157085593
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 158270089
4-Methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide
CID 158320029
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
CID 158740368
Bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide
CID 159137878
2,2-Dimethylpropane;bis(2-methylpropane);oxane;oxolane;thiane 1,1-dioxide
CID 159499258

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide?
The IUPAC name of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide (CID 159218360) is 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide.
What is the SMILES notation for 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide?
The canonical SMILES for 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide is CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide?
The InChIKey is KRJDFNIIKOTUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S.C9H18O.C8H16O/c1-9(2,3)8-4-6-12(10,11)7-5-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide?
4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide has a molecular weight of 460.77 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide is sourced from PubChem (CID 159218360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).