4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide

C14H26O3S — CID 176603930

IUPAC4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C14H26O3S/c1-4-14(6-5-9-17-12-13(2)3)7-10-18(15,16)11-8-14/h12H,4-11H2,1-3H3
InChIKeyJKQHUBFFGYZASN-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.31
Rot. Bonds6

About 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide

4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide (PubChem CID 176603930) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
PubChem CID176603930
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C14H26O3S/c1-4-14(6-5-9-17-12-13(2)3)7-10-18(15,16)11-8-14/h12H,4-11H2,1-3H3
InChIKeyJKQHUBFFGYZASN-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane
CID 163925616
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176602955
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
CID 176602974
4-(Cyclohexylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176602986
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
The IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide (CID 176603930) is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
The canonical SMILES for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide is CCC1(CCCOC=C(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
The InChIKey is JKQHUBFFGYZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-14(6-5-9-17-12-13(2)3)7-10-18(15,16)11-8-14/h12H,4-11H2,1-3H3.
What are the key properties of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide has a molecular weight of 274.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide is sourced from PubChem (CID 176603930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).