3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane

C12H22OS — CID 176602987

IUPAC3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
SMILESC/C=C/OCCCC1(CC)CCSC1
InChIInChI=1S/C12H22OS/c1-3-8-13-9-5-6-12(4-2)7-10-14-11-12/h3,8H,4-7,9-11H2,1-2H3/b8-3+
InChIKeyWWDFCIHXUQLNGA-FPYGCLRLSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds6

About 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane (PubChem CID 176602987) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane.

Molecular Properties

Compound Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
PubChem CID176602987
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
SMILESC/C=C/OCCCC1(CC)CCSC1
InChIInChI=1S/C12H22OS/c1-3-8-13-9-5-6-12(4-2)7-10-14-11-12/h3,8H,4-7,9-11H2,1-2H3/b8-3+
InChIKeyWWDFCIHXUQLNGA-FPYGCLRLSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
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

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
2-(2-Ethenoxyethyl)-2-methylthiolane
CID 176603234
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603272
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603408
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603474
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiolane
CID 176603475
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603655

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane?
The IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane (CID 176602987) is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane.
What is the SMILES notation for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane?
The canonical SMILES for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane is C/C=C/OCCCC1(CC)CCSC1.
What is the InChIKey of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane?
The InChIKey is WWDFCIHXUQLNGA-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-8-13-9-5-6-12(4-2)7-10-14-11-12/h3,8H,4-7,9-11H2,1-2H3/b8-3+.
What are the key properties of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane?
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 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-[(E)-prop-1-enoxy]propyl]thiolane is sourced from PubChem (CID 176602987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).