4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide

C21H42O5S — CID 158320029

IUPAC4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide
SMILESCC1CCOC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1COC1
InChIInChI=1S/C6H12O2S.C6H12O.C5H10O.C4H8O/c1-6-2-4-9(7,8)5-3-6;1-6-2-4-7-5-3-6;1-5-2-3-6-4-5;1-4-2-5-3-4/h6H,2-5H2,1H3;6H,2-5H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyGOSSETYKXZFOGG-UHFFFAOYSA-N
MW406.63 g/mol
LogP3.96
Rot. Bonds

About 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide

4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide (PubChem CID 158320029) has the molecular formula C21H42O5S and a molecular weight of 406.63 g/mol. Its IUPAC name is 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide
PubChem CID158320029
Molecular FormulaC21H42O5S
Molecular Weight406.63 g/mol
Exact Mass406.28
IUPAC Name4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide
SMILESCC1CCOC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1COC1
InChIInChI=1S/C6H12O2S.C6H12O.C5H10O.C4H8O/c1-6-2-4-9(7,8)5-3-6;1-6-2-4-7-5-3-6;1-5-2-3-6-4-5;1-4-2-5-3-4/h6H,2-5H2,1H3;6H,2-5H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyGOSSETYKXZFOGG-UHFFFAOYSA-N
XLogP3.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.63
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide
CID 159137878
4-Tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
CID 159218360
2,2-Dimethylpropane;bis(2-methylpropane);oxane;oxolane;thiane 1,1-dioxide
CID 159499258

Frequently Asked Questions

What is the IUPAC name of 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide?
The IUPAC name of 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide (CID 158320029) is 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide.
What is the SMILES notation for 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide?
The canonical SMILES for 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide is CC1CCOC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1COC1.
What is the InChIKey of 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide?
The InChIKey is GOSSETYKXZFOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S.C6H12O.C5H10O.C4H8O/c1-6-2-4-9(7,8)5-3-6;1-6-2-4-7-5-3-6;1-5-2-3-6-4-5;1-4-2-5-3-4/h6H,2-5H2,1H3;6H,2-5H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3.
What are the key properties of 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide?
4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide has a molecular weight of 406.63 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide is sourced from PubChem (CID 158320029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).