4-methyl-4-propyloxathietane 2,2-dioxide

C6H12O3S — CID 134926282

IUPAC4-methyl-4-propyloxathietane 2,2-dioxide
SMILESCCCC1(C)CS(=O)(=O)O1
InChIInChI=1S/C6H12O3S/c1-3-4-6(2)5-10(7,8)9-6/h3-5H2,1-2H3
InChIKeyLQEFCVVOWIHMKY-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.91
Rot. Bonds2

About 4-methyl-4-propyloxathietane 2,2-dioxide

4-methyl-4-propyloxathietane 2,2-dioxide (PubChem CID 134926282) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-methyl-4-propyloxathietane 2,2-dioxide.

Molecular Properties

Compound Name4-methyl-4-propyloxathietane 2,2-dioxide
PubChem CID134926282
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name4-methyl-4-propyloxathietane 2,2-dioxide
SMILESCCCC1(C)CS(=O)(=O)O1
InChIInChI=1S/C6H12O3S/c1-3-4-6(2)5-10(7,8)9-6/h3-5H2,1-2H3
InChIKeyLQEFCVVOWIHMKY-UHFFFAOYSA-N
XLogP0.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-4-propyloxathietane 2,2-dioxide
CID 134994394
(4S)-2,2,4-trimethyl-4-propyl-1,3-dioxolane
CID 58254236
2,2-dimethyl-5,5-dipropyl-1,3-dioxane
CID 15153766
4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
CID 155383788
4,5-diethyl-4,5-dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 146263627
3-methyl-3-propyldioxirane
CID 13451050
3,3-dipentylthietane 1,1-dioxide
CID 67570441
2,2,3,3,6-pentamethyl-6-propyloxadisilinane
CID 66714819
3-bromo-2-methyl-2-propyloxirane
CID 141287947
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
(3R,5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-propyloxolan-2-one
CID 57005582
2-methyl-2-propylcyclobutane-1,3-dione
CID 91117876

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-propyloxathietane 2,2-dioxide?
The IUPAC name of 4-methyl-4-propyloxathietane 2,2-dioxide (CID 134926282) is 4-methyl-4-propyloxathietane 2,2-dioxide.
What is the SMILES notation for 4-methyl-4-propyloxathietane 2,2-dioxide?
The canonical SMILES for 4-methyl-4-propyloxathietane 2,2-dioxide is CCCC1(C)CS(=O)(=O)O1.
What is the InChIKey of 4-methyl-4-propyloxathietane 2,2-dioxide?
The InChIKey is LQEFCVVOWIHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-6(2)5-10(7,8)9-6/h3-5H2,1-2H3.
What are the key properties of 4-methyl-4-propyloxathietane 2,2-dioxide?
4-methyl-4-propyloxathietane 2,2-dioxide has a molecular weight of 164.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-propyloxathietane 2,2-dioxide is sourced from PubChem (CID 134926282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).