3-(3-ethenoxypropyl)-3-ethylthiane

C12H22OS — CID 176604697

IUPAC3-(3-ethenoxypropyl)-3-ethylthiane
SMILESC=COCCCC1(CC)CCCSC1
InChIInChI=1S/C12H22OS/c1-3-12(7-5-9-13-4-2)8-6-10-14-11-12/h4H,2-3,5-11H2,1H3
InChIKeyPZYSHUHFXPGWRO-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds6

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

3-(3-ethenoxypropyl)-3-ethylthiane (PubChem CID 176604697) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-(3-ethenoxypropyl)-3-ethylthiane.

Molecular Properties

Compound Name3-(3-ethenoxypropyl)-3-ethylthiane
PubChem CID176604697
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-(3-ethenoxypropyl)-3-ethylthiane
SMILESC=COCCCC1(CC)CCCSC1
InChIInChI=1S/C12H22OS/c1-3-12(7-5-9-13-4-2)8-6-10-14-11-12/h4H,2-3,5-11H2,1H3
InChIKeyPZYSHUHFXPGWRO-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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-(Ethenylsulfanylmethyl)-4,4-dimethyloxane
CID 139381137
4-(3-Methoxypropyl)-4-methylthiane
CID 172289500
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
4-(Ethenoxymethyl)-4-ethylthiane
CID 176603389
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
3-(Ethenoxymethyl)-3-ethylthiane 1-oxide
CID 176603530
2-(3-Ethenoxypropyl)-2-ethylthiane 1-oxide
CID 176603581

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenoxypropyl)-3-ethylthiane?
The IUPAC name of 3-(3-ethenoxypropyl)-3-ethylthiane (CID 176604697) is 3-(3-ethenoxypropyl)-3-ethylthiane.
What is the SMILES notation for 3-(3-ethenoxypropyl)-3-ethylthiane?
The canonical SMILES for 3-(3-ethenoxypropyl)-3-ethylthiane is C=COCCCC1(CC)CCCSC1.
What is the InChIKey of 3-(3-ethenoxypropyl)-3-ethylthiane?
The InChIKey is PZYSHUHFXPGWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-12(7-5-9-13-4-2)8-6-10-14-11-12/h4H,2-3,5-11H2,1H3.
What are the key properties of 3-(3-ethenoxypropyl)-3-ethylthiane?
3-(3-ethenoxypropyl)-3-ethylthiane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenoxypropyl)-3-ethylthiane is sourced from PubChem (CID 176604697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).