(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine

C13H21NS — CID 130400153

IUPAC(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine
SMILESCCC1/C=C\C(C(C)(C)C)=C/C/N=C\S1
InChIInChI=1S/C13H21NS/c1-5-12-7-6-11(13(2,3)4)8-9-14-10-15-12/h6-8,10,12H,5,9H2,1-4H3/b7-6-,11-8+,14-10-
InChIKeyWPPROSJXRILXMY-XBQIXNMESA-N
MW223.38 g/mol
LogP4.07
Rot. Bonds1

About (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine

(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine (PubChem CID 130400153) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine.

Molecular Properties

Compound Name(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine
PubChem CID130400153
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine
SMILESCCC1/C=C\C(C(C)(C)C)=C/C/N=C\S1
InChIInChI=1S/C13H21NS/c1-5-12-7-6-11(13(2,3)4)8-9-14-10-15-12/h6-8,10,12H,5,9H2,1-4H3/b7-6-,11-8+,14-10-
InChIKeyWPPROSJXRILXMY-XBQIXNMESA-N
XLogP4.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine?
The IUPAC name of (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine (CID 130400153) is (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine.
What is the SMILES notation for (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine?
The canonical SMILES for (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine is CCC1/C=C\C(C(C)(C)C)=C/C/N=C\S1.
What is the InChIKey of (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine?
The InChIKey is WPPROSJXRILXMY-XBQIXNMESA-N. The full InChI is InChI=1S/C13H21NS/c1-5-12-7-6-11(13(2,3)4)8-9-14-10-15-12/h6-8,10,12H,5,9H2,1-4H3/b7-6-,11-8+,14-10-.
What are the key properties of (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine?
(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine has a molecular weight of 223.38 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine is sourced from PubChem (CID 130400153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).