4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide

C13H24O3S — CID 176603979

IUPAC4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
SMILESCC(C)=COC(C)C1CCCCS(=O)(=O)CC1
InChIInChI=1S/C13H24O3S/c1-11(2)10-16-12(3)13-6-4-5-8-17(14,15)9-7-13/h10,12-13H,4-9H2,1-3H3
InChIKeyRRARWJAJJLBWNZ-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.92
Rot. Bonds3

About 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide

4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide (PubChem CID 176603979) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
PubChem CID176603979
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
SMILESCC(C)=COC(C)C1CCCCS(=O)(=O)CC1
InChIInChI=1S/C13H24O3S/c1-11(2)10-16-12(3)13-6-4-5-8-17(14,15)9-7-13/h10,12-13H,4-9H2,1-3H3
InChIKeyRRARWJAJJLBWNZ-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
3-[1-(Cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603477
3-[1-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603724
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1,1-dioxide
CID 176603742
2-[1-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603796
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603824
4-[1-(2-Methylprop-1-enoxy)ethyl]thiocane
CID 176603829
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
CID 176603832

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide?
The IUPAC name of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide (CID 176603979) is 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide.
What is the SMILES notation for 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide?
The canonical SMILES for 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide is CC(C)=COC(C)C1CCCCS(=O)(=O)CC1.
What is the InChIKey of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide?
The InChIKey is RRARWJAJJLBWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-11(2)10-16-12(3)13-6-4-5-8-17(14,15)9-7-13/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide?
4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176603979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).