2-(2-ethenoxyethyl)thiane 1-oxide

C9H16O2S — CID 176604725

IUPAC2-(2-ethenoxyethyl)thiane 1-oxide
SMILESC=COCCC1CCCCS1=O
InChIInChI=1S/C9H16O2S/c1-2-11-7-6-9-5-3-4-8-12(9)10/h2,9H,1,3-8H2
InChIKeyALDXOCDLQROONX-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.84
Rot. Bonds4

About 2-(2-ethenoxyethyl)thiane 1-oxide

2-(2-ethenoxyethyl)thiane 1-oxide (PubChem CID 176604725) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(2-ethenoxyethyl)thiane 1-oxide.

Molecular Properties

Compound Name2-(2-ethenoxyethyl)thiane 1-oxide
PubChem CID176604725
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(2-ethenoxyethyl)thiane 1-oxide
SMILESC=COCCC1CCCCS1=O
InChIInChI=1S/C9H16O2S/c1-2-11-7-6-9-5-3-4-8-12(9)10/h2,9H,1,3-8H2
InChIKeyALDXOCDLQROONX-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethyl)thiane 1-oxide?
The IUPAC name of 2-(2-ethenoxyethyl)thiane 1-oxide (CID 176604725) is 2-(2-ethenoxyethyl)thiane 1-oxide.
What is the SMILES notation for 2-(2-ethenoxyethyl)thiane 1-oxide?
The canonical SMILES for 2-(2-ethenoxyethyl)thiane 1-oxide is C=COCCC1CCCCS1=O.
What is the InChIKey of 2-(2-ethenoxyethyl)thiane 1-oxide?
The InChIKey is ALDXOCDLQROONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-11-7-6-9-5-3-4-8-12(9)10/h2,9H,1,3-8H2.
What are the key properties of 2-(2-ethenoxyethyl)thiane 1-oxide?
2-(2-ethenoxyethyl)thiane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethyl)thiane 1-oxide is sourced from PubChem (CID 176604725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).