3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene

C14H24NS+ — CID 142078514

IUPAC3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)CC.CC[NH+]1C=CSC1
InChIInChI=1S/C9H14.C5H9NS/c1-4-7-8-9(5-2)6-3;1-2-6-3-4-7-5-6/h4-5,7-8H,2,6H2,1,3H3;3-4H,2,5H2,1H3/p+1/b7-4-,9-8+;
InChIKeyBNEMYYORIGHQRZ-HJOQNNTHSA-O
MW238.42 g/mol
LogP3.15
Rot. Bonds4

About 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene

3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene (PubChem CID 142078514) has the molecular formula C14H24NS+ and a molecular weight of 238.42 g/mol. Its IUPAC name is 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene
PubChem CID142078514
Molecular FormulaC14H24NS+
Molecular Weight238.42 g/mol
Exact Mass238.16
IUPAC Name3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)CC.CC[NH+]1C=CSC1
InChIInChI=1S/C9H14.C5H9NS/c1-4-7-8-9(5-2)6-3;1-2-6-3-4-7-5-6/h4-5,7-8H,2,6H2,1,3H3;3-4H,2,5H2,1H3/p+1/b7-4-,9-8+;
InChIKeyBNEMYYORIGHQRZ-HJOQNNTHSA-O
XLogP3.15
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene?
The IUPAC name of 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene (CID 142078514) is 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene.
What is the SMILES notation for 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene?
The canonical SMILES for 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene is C=C/C(=C\C=C/C)CC.CC[NH+]1C=CSC1.
What is the InChIKey of 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene?
The InChIKey is BNEMYYORIGHQRZ-HJOQNNTHSA-O. The full InChI is InChI=1S/C9H14.C5H9NS/c1-4-7-8-9(5-2)6-3;1-2-6-3-4-7-5-6/h4-5,7-8H,2,6H2,1,3H3;3-4H,2,5H2,1H3/p+1/b7-4-,9-8+;.
What are the key properties of 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene?
3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene has a molecular weight of 238.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3-dihydro-1,3-thiazol-3-ium;(3Z,5Z)-3-ethylhepta-1,3,5-triene is sourced from PubChem (CID 142078514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).