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

C16H30O3S — CID 176603832

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCCCCCS1(=O)=O
InChIInChI=1S/C16H30O3S/c1-4-16(11-9-12-19-14-15(2)3)10-7-5-6-8-13-20(16,17)18/h14H,4-13H2,1-3H3
InChIKeyIPCFYZOOJAAWHE-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.23
Rot. Bonds6

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

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide (PubChem CID 176603832) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
PubChem CID176603832
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCCCCCS1(=O)=O
InChIInChI=1S/C16H30O3S/c1-4-16(11-9-12-19-14-15(2)3)10-7-5-6-8-13-20(16,17)18/h14H,4-13H2,1-3H3
InChIKeyIPCFYZOOJAAWHE-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide (CID 176603832) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide is CCC1(CCCOC=C(C)C)CCCCCCS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
The InChIKey is IPCFYZOOJAAWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S/c1-4-16(11-9-12-19-14-15(2)3)10-7-5-6-8-13-20(16,17)18/h14H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide has a molecular weight of 302.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176603832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).