2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane

C11H20OS2 — CID 176603224

IUPAC2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane
SMILESC=COCCCC1(CC)CSCCS1
InChIInChI=1S/C11H20OS2/c1-3-11(6-5-7-12-4-2)10-13-8-9-14-11/h4H,2-3,5-10H2,1H3
InChIKeyWQLVHNVNLCQYDE-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.56
Rot. Bonds6

About 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane

2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane (PubChem CID 176603224) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane
PubChem CID176603224
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane
SMILESC=COCCCC1(CC)CSCCS1
InChIInChI=1S/C11H20OS2/c1-3-11(6-5-7-12-4-2)10-13-8-9-14-11/h4H,2-3,5-10H2,1H3
InChIKeyWQLVHNVNLCQYDE-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.56
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

2,4-Dimethyl-4-propyl-1,3-oxathiane
CID 69102662
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-(2-Ethenoxyethyl)-2-methylthiolane
CID 176603234
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
4-(3-Ethenoxypropyl)thiane 1-oxide
CID 176603702
4-(3-Ethenoxypropyl)-4-ethylthiane 1-oxide
CID 176603733
4-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603750
4-(3-Ethenoxypropyl)-4-ethylthiane
CID 176603754

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane?
The IUPAC name of 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane (CID 176603224) is 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane.
What is the SMILES notation for 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane?
The canonical SMILES for 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane is C=COCCCC1(CC)CSCCS1.
What is the InChIKey of 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane?
The InChIKey is WQLVHNVNLCQYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-3-11(6-5-7-12-4-2)10-13-8-9-14-11/h4H,2-3,5-10H2,1H3.
What are the key properties of 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane?
2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane has a molecular weight of 232.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)-2-ethyl-1,4-dithiane is sourced from PubChem (CID 176603224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).