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

C18H36O3S — CID 157062529

IUPAC4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1CCOCC1.CC(C)(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O2S.C9H18O/c1-9(2,3)8-4-6-12(10,11)7-5-8;1-9(2,3)8-4-6-10-7-5-8/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyABMMBBOBQNLSAG-UHFFFAOYSA-N
MW332.55 g/mol
LogP4.32
Rot. Bonds

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

4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide (PubChem CID 157062529) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide
PubChem CID157062529
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Name4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1CCOCC1.CC(C)(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O2S.C9H18O/c1-9(2,3)8-4-6-12(10,11)7-5-8;1-9(2,3)8-4-6-10-7-5-8/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyABMMBBOBQNLSAG-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
CID 58042674
4-(2,3,3-Trimethylbutan-2-ylsulfonyl)oxane
CID 58201682
4-[2-(2,3-Dimethylbutan-2-ylsulfonyl)ethyl]oxane
CID 58201699
4-Methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
CID 58561980
4-(2,3,3-Trimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253222
4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253235
4-Methyl-4-(2-methylbutan-2-ylsulfonylmethyl)oxane
CID 68205798
4-(2,2,3,3-Tetramethylbutylsulfonyl)oxane
CID 89697674
4-(Tert-butylsulfonylmethyl)-4-methyloxane
CID 91145835
1-Methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane
CID 157169486
1-Tert-butylsulfonyl-5-(2,2-dimethylpropoxy)-2,2-dimethylpentane
CID 157472516
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 158270089

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide?
The IUPAC name of 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide (CID 157062529) is 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide.
What is the SMILES notation for 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide?
The canonical SMILES for 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide is CC(C)(C)C1CCOCC1.CC(C)(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide?
The InChIKey is ABMMBBOBQNLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S.C9H18O/c1-9(2,3)8-4-6-12(10,11)7-5-8;1-9(2,3)8-4-6-10-7-5-8/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide?
4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide has a molecular weight of 332.55 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;4-tert-butylthiane 1,1-dioxide is sourced from PubChem (CID 157062529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).