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

C9H16O3S2 — CID 176604632

IUPAC2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide
SMILESC=COCCCC1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-2-12-5-3-4-9-8-13(10)6-7-14(9)11/h2,9H,1,3-8H2
InChIKeyGQIAHQSYDHNZFI-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.81
Rot. Bonds5

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

2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide (PubChem CID 176604632) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide
PubChem CID176604632
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide
SMILESC=COCCCC1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-2-12-5-3-4-9-8-13(10)6-7-14(9)11/h2,9H,1,3-8H2
InChIKeyGQIAHQSYDHNZFI-UHFFFAOYSA-N
XLogP0.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.81
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-(2-Ethenoxyethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176602971
2-(3-Ethenoxypropyl)-1,4-dithiane
CID 176603259
2-(3-Ethenoxypropyl)thiane 1-oxide
CID 176603382
2-(2-Ethenoxyethyl)-1,4-dithiane 1,4-dioxide
CID 176603558
2-(2-Ethenoxyethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603767
2-(Ethenoxymethyl)thiane 1-oxide
CID 176603837
4-(2-Ethenoxyethyl)thiane 1-oxide
CID 176604444
2-(Ethenoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176604446
3-(Ethenoxymethyl)thiane 1-oxide
CID 176604673
2-(3-Ethenoxypropyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604721
2-(2-Ethenoxyethyl)thiane 1-oxide
CID 176604725
2-(Ethenoxymethyl)-2-ethyl-1,4-dithiane 1,4-dioxide
CID 176604763

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide (CID 176604632) is 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide is C=COCCCC1CS(=O)CCS1=O.
What is the InChIKey of 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide?
The InChIKey is GQIAHQSYDHNZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-2-12-5-3-4-9-8-13(10)6-7-14(9)11/h2,9H,1,3-8H2.
What are the key properties of 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide?
2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide has a molecular weight of 236.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176604632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).