2-(ethenoxymethyl)-1,4-dithiane

C7H12OS2 — CID 176604042

IUPAC2-(ethenoxymethyl)-1,4-dithiane
SMILESC=COCC1CSCCS1
InChIInChI=1S/C7H12OS2/c1-2-8-5-7-6-9-3-4-10-7/h2,7H,1,3-6H2
InChIKeyXWZOLLWTHIVFDG-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.00
Rot. Bonds3

About 2-(ethenoxymethyl)-1,4-dithiane

2-(ethenoxymethyl)-1,4-dithiane (PubChem CID 176604042) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 2-(ethenoxymethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-(ethenoxymethyl)-1,4-dithiane
PubChem CID176604042
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name2-(ethenoxymethyl)-1,4-dithiane
SMILESC=COCC1CSCCS1
InChIInChI=1S/C7H12OS2/c1-2-8-5-7-6-9-3-4-10-7/h2,7H,1,3-6H2
InChIKeyXWZOLLWTHIVFDG-UHFFFAOYSA-N
XLogP2.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-Oxathiol-2-yl)-1,4-oxathiane
CID 69648315
Oxirene;thiane
CID 175724915
2-(3-Ethenoxypropyl)-1,4-dithiane
CID 176603259
2-(Ethenoxymethyl)-2-methyl-1,4-dithiane
CID 176603310
2-(1-Ethenoxyethyl)-1,4-dithiane
CID 176604272
2-(2-Ethenoxyethyl)-1,4-dithiane
CID 176604659
2-(Ethenoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176605216
2-Ethenoxy-1,4-dithiane
CID 176891825
2-(2-Ethenoxyethyl)-1,3-dithiane
CID 10330177
1-(2-Ethenoxyethylsulfanyl)propane
CID 85937527
1-Ethenoxy-3-ethylsulfanylpropane
CID 102248161

Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)-1,4-dithiane?
The IUPAC name of 2-(ethenoxymethyl)-1,4-dithiane (CID 176604042) is 2-(ethenoxymethyl)-1,4-dithiane.
What is the SMILES notation for 2-(ethenoxymethyl)-1,4-dithiane?
The canonical SMILES for 2-(ethenoxymethyl)-1,4-dithiane is C=COCC1CSCCS1.
What is the InChIKey of 2-(ethenoxymethyl)-1,4-dithiane?
The InChIKey is XWZOLLWTHIVFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-8-5-7-6-9-3-4-10-7/h2,7H,1,3-6H2.
What are the key properties of 2-(ethenoxymethyl)-1,4-dithiane?
2-(ethenoxymethyl)-1,4-dithiane has a molecular weight of 176.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)-1,4-dithiane is sourced from PubChem (CID 176604042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).