2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide

C12H22O2S — CID 176603581

IUPAC2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide
SMILESC=COCCCC1(CC)CCCCS1=O
InChIInChI=1S/C12H22O2S/c1-3-12(9-7-10-14-4-2)8-5-6-11-15(12)13/h4H,2-3,5-11H2,1H3
InChIKeyYZYBZVCEDCJWMP-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.01
Rot. Bonds6

About 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide

2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide (PubChem CID 176603581) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide
PubChem CID176603581
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide
SMILESC=COCCCC1(CC)CCCCS1=O
InChIInChI=1S/C12H22O2S/c1-3-12(9-7-10-14-4-2)8-5-6-11-15(12)13/h4H,2-3,5-11H2,1H3
InChIKeyYZYBZVCEDCJWMP-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.01
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

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(3-Ethenoxypropyl)thiane 1,1-dioxide
CID 176603087
2-(3-Ethenoxypropyl)-2-ethylthiolane 1-oxide
CID 176603096
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603311
3-(3-Ethenoxypropyl)thiane 1-oxide
CID 176603348

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide?
The IUPAC name of 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide (CID 176603581) is 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide.
What is the SMILES notation for 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide?
The canonical SMILES for 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide is C=COCCCC1(CC)CCCCS1=O.
What is the InChIKey of 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide?
The InChIKey is YZYBZVCEDCJWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-12(9-7-10-14-4-2)8-5-6-11-15(12)13/h4H,2-3,5-11H2,1H3.
What are the key properties of 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide?
2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)-2-ethylthiane 1-oxide is sourced from PubChem (CID 176603581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).