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

C13H24OS — CID 176603358

IUPAC3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
SMILESC/C=C/OCCCC1(CC)CCCSC1
InChIInChI=1S/C13H24OS/c1-3-9-14-10-5-7-13(4-2)8-6-11-15-12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyAEJMVXBXCQRLMN-YCRREMRBSA-N
MW228.40 g/mol
LogP4.24
Rot. Bonds6

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

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane (PubChem CID 176603358) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane.

Molecular Properties

Compound Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
PubChem CID176603358
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
SMILESC/C=C/OCCCC1(CC)CCCSC1
InChIInChI=1S/C13H24OS/c1-3-9-14-10-5-7-13(4-2)8-6-11-15-12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyAEJMVXBXCQRLMN-YCRREMRBSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.24
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]thiane 1,1-dioxide
CID 176602912
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603454
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
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
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiane 1-oxide
CID 176603672
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane?
The IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane (CID 176603358) is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane.
What is the SMILES notation for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane?
The canonical SMILES for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane is C/C=C/OCCCC1(CC)CCCSC1.
What is the InChIKey of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane?
The InChIKey is AEJMVXBXCQRLMN-YCRREMRBSA-N. The full InChI is InChI=1S/C13H24OS/c1-3-9-14-10-5-7-13(4-2)8-6-11-15-12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane?
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane has a molecular weight of 228.40 g/mol, XLogP of 4.24, 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]thiane is sourced from PubChem (CID 176603358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).