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

C13H24O3S — CID 176602909

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCCS1(=O)=O
InChIInChI=1S/C13H24O3S/c1-4-13(8-6-10-17(13,14)15)7-5-9-16-11-12(2)3/h11H,4-10H2,1-3H3
InChIKeySISSIWFPHLRUIF-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.06
Rot. Bonds6

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

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide (PubChem CID 176602909) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
PubChem CID176602909
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCCS1(=O)=O
InChIInChI=1S/C13H24O3S/c1-4-13(8-6-10-17(13,14)15)7-5-9-16-11-12(2)3/h11H,4-10H2,1-3H3
InChIKeySISSIWFPHLRUIF-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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

2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1,1-dioxide
CID 176602952
2-[1-(2-Methylprop-1-enoxy)ethyl]thiolane 1,1-dioxide
CID 176602972
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(3-Ethenoxypropyl)-2-ethylthiolane 1-oxide
CID 176603096
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane 1,1-dioxide
CID 176603136
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603268

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide (CID 176602909) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide is CCC1(CCCOC=C(C)C)CCCS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
The InChIKey is SISSIWFPHLRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-4-13(8-6-10-17(13,14)15)7-5-9-16-11-12(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 3.06, 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]thiolane 1,1-dioxide is sourced from PubChem (CID 176602909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).