2-(3-ethenoxypropyl)-2-ethylthiane

C12H22OS — CID 176604583

IUPAC2-(3-ethenoxypropyl)-2-ethylthiane
SMILESC=COCCCC1(CC)CCCCS1
InChIInChI=1S/C12H22OS/c1-3-12(8-5-6-11-14-12)9-7-10-13-4-2/h4H,2-3,5-11H2,1H3
InChIKeyXEFXNYBXPHJKCH-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds6

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

2-(3-ethenoxypropyl)-2-ethylthiane (PubChem CID 176604583) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)-2-ethylthiane.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)-2-ethylthiane
PubChem CID176604583
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(3-ethenoxypropyl)-2-ethylthiane
SMILESC=COCCCC1(CC)CCCCS1
InChIInChI=1S/C12H22OS/c1-3-12(8-5-6-11-14-12)9-7-10-13-4-2/h4H,2-3,5-11H2,1H3
InChIKeyXEFXNYBXPHJKCH-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.99
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-(6-Methylnonan-4-yl)-1,3-oxathiane
CID 149159070
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
3-(3-Ethenoxypropyl)thiane 1-oxide
CID 176603348
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
2-(3-Ethenoxypropyl)-2-ethylthiane 1-oxide
CID 176603581

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)-2-ethylthiane?
The IUPAC name of 2-(3-ethenoxypropyl)-2-ethylthiane (CID 176604583) is 2-(3-ethenoxypropyl)-2-ethylthiane.
What is the SMILES notation for 2-(3-ethenoxypropyl)-2-ethylthiane?
The canonical SMILES for 2-(3-ethenoxypropyl)-2-ethylthiane is C=COCCCC1(CC)CCCCS1.
What is the InChIKey of 2-(3-ethenoxypropyl)-2-ethylthiane?
The InChIKey is XEFXNYBXPHJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-12(8-5-6-11-14-12)9-7-10-13-4-2/h4H,2-3,5-11H2,1H3.
What are the key properties of 2-(3-ethenoxypropyl)-2-ethylthiane?
2-(3-ethenoxypropyl)-2-ethylthiane has a molecular weight of 214.37 g/mol, XLogP of 3.99, 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 is sourced from PubChem (CID 176604583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).