2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane

C12H22OS — CID 176603535

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
SMILESC/C=C/OCCCC1(CC)CCCS1
InChIInChI=1S/C12H22OS/c1-3-9-13-10-5-7-12(4-2)8-6-11-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyHXRLQFSGVNAIHZ-YCRREMRBSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds6

About 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane (PubChem CID 176603535) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
PubChem CID176603535
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
SMILESC/C=C/OCCCC1(CC)CCCS1
InChIInChI=1S/C12H22OS/c1-3-9-13-10-5-7-12(4-2)8-6-11-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyHXRLQFSGVNAIHZ-YCRREMRBSA-N
XLogP3.99
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 ≤ 53.99
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-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
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
2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603325
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
CID 176603365
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603408
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603430
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane
CID 176603435

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane (CID 176603535) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane is C/C=C/OCCCC1(CC)CCCS1.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane?
The InChIKey is HXRLQFSGVNAIHZ-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-9-13-10-5-7-12(4-2)8-6-11-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane has a molecular weight of 214.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane is sourced from PubChem (CID 176603535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).