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

C13H24O2S — CID 176603008

IUPAC3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)C1
InChIInChI=1S/C13H24O2S/c1-4-13(7-9-16(14)11-13)6-5-8-15-10-12(2)3/h10H,4-9,11H2,1-3H3
InChIKeyRKDIIGDTRNBWOW-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.26
Rot. Bonds6

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

3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide (PubChem CID 176603008) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide.

Molecular Properties

Compound Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
PubChem CID176603008
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)C1
InChIInChI=1S/C13H24O2S/c1-4-13(7-9-16(14)11-13)6-5-8-15-10-12(2)3/h10H,4-9,11H2,1-3H3
InChIKeyRKDIIGDTRNBWOW-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
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-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiane 1-oxide
CID 176603126
3-(Cyclopentylidenemethoxymethyl)-3-ethylthiane 1-oxide
CID 176603214
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiolane 1-oxide
CID 176603216
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603268

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide?
The IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide (CID 176603008) is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide.
What is the SMILES notation for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide?
The canonical SMILES for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide is CCC1(CCCOC=C(C)C)CCS(=O)C1.
What is the InChIKey of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide?
The InChIKey is RKDIIGDTRNBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-13(7-9-16(14)11-13)6-5-8-15-10-12(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-oxide?
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide has a molecular weight of 244.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide is sourced from PubChem (CID 176603008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).