4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide

C12H22O2S — CID 176603733

IUPAC4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide
SMILESC=COCCCC1(CC)CCS(=O)CC1
InChIInChI=1S/C12H22O2S/c1-3-12(6-5-9-14-4-2)7-10-15(13)11-8-12/h4H,2-3,5-11H2,1H3
InChIKeyVABXRSKABGSNSF-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.87
Rot. Bonds6

About 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide

4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide (PubChem CID 176603733) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide.

Molecular Properties

Compound Name4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide
PubChem CID176603733
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide
SMILESC=COCCCC1(CC)CCS(=O)CC1
InChIInChI=1S/C12H22O2S/c1-3-12(6-5-9-14-4-2)7-10-15(13)11-8-12/h4H,2-3,5-11H2,1H3
InChIKeyVABXRSKABGSNSF-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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

4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
1,4-bis(ethenoxy)butane;butane
CID 158192522
1-ethenoxybutane;hydrate
CID 174447139
4-(ethenoxymethyl)-4-ethylthiane 1,1-dioxide
CID 176604823
1-ethenoxytriacontane
CID 14647805
2-(3-ethenoxypropyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603943
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176603418
1,16-bis(ethenoxy)hexadecane
CID 19877850
1,9-bis(ethenoxy)nonane
CID 21044784
1-ethenoxy-3-methoxypropane
CID 22058891
ethanol;1-ethenoxybutane;titanium
CID 142734856
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide?
The IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide (CID 176603733) is 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide.
What is the SMILES notation for 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide?
The canonical SMILES for 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide is C=COCCCC1(CC)CCS(=O)CC1.
What is the InChIKey of 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide?
The InChIKey is VABXRSKABGSNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-12(6-5-9-14-4-2)7-10-15(13)11-8-12/h4H,2-3,5-11H2,1H3.
What are the key properties of 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide?
4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide is sourced from PubChem (CID 176603733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).