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

C13H24O3S — CID 176603418

IUPAC3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H24O3S/c1-4-13(7-9-17(14,15)11-13)6-5-8-16-10-12(2)3/h10H,4-9,11H2,1-3H3
InChIKeyBIFGDIDZHDBUAP-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.92
Rot. Bonds6

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

3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide (PubChem CID 176603418) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
PubChem CID176603418
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H24O3S/c1-4-13(7-9-17(14,15)11-13)6-5-8-16-10-12(2)3/h10H,4-9,11H2,1-3H3
InChIKeyBIFGDIDZHDBUAP-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthietane 1,1-dioxide
CID 176604138
N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
CID 55106738
4-(ethenoxymethyl)-4-ethylthiane 1,1-dioxide
CID 176604823
1-(2-methylprop-1-enoxy)heptane
CID 22234809
N-[(3-ethyl-1,1-dioxothiolan-3-yl)methyl]cyclopropanamine
CID 82239487
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
2-(2-methylprop-1-enoxy)ethylphosphane
CID 151289257
4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide
CID 176603733
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 115338635

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
The IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide (CID 176603418) is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide is CCC1(CCCOC=C(C)C)CCS(=O)(=O)C1.
What is the InChIKey of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
The InChIKey is BIFGDIDZHDBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-4-13(7-9-17(14,15)11-13)6-5-8-16-10-12(2)3/h10H,4-9,11H2,1-3H3.
What are the key properties of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide is sourced from PubChem (CID 176603418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).