(E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine

C13H25NS — CID 155787761

IUPAC(E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine
SMILESCCSC(C)C/C=C/C(C)=N/C(C)(C)C
InChIInChI=1S/C13H25NS/c1-7-15-12(3)10-8-9-11(2)14-13(4,5)6/h8-9,12H,7,10H2,1-6H3/b9-8+,14-11+
InChIKeyUIGBINUNUFHZLR-HUKVCQRGSA-N
MW227.42 g/mol
LogP4.33
Rot. Bonds5

About (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine

(E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine (PubChem CID 155787761) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine.

Molecular Properties

Compound Name(E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine
PubChem CID155787761
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine
SMILESCCSC(C)C/C=C/C(C)=N/C(C)(C)C
InChIInChI=1S/C13H25NS/c1-7-15-12(3)10-8-9-11(2)14-13(4,5)6/h8-9,12H,7,10H2,1-6H3/b9-8+,14-11+
InChIKeyUIGBINUNUFHZLR-HUKVCQRGSA-N
XLogP4.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine?
The IUPAC name of (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine (CID 155787761) is (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine.
What is the SMILES notation for (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine?
The canonical SMILES for (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine is CCSC(C)C/C=C/C(C)=N/C(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine?
The InChIKey is UIGBINUNUFHZLR-HUKVCQRGSA-N. The full InChI is InChI=1S/C13H25NS/c1-7-15-12(3)10-8-9-11(2)14-13(4,5)6/h8-9,12H,7,10H2,1-6H3/b9-8+,14-11+.
What are the key properties of (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine?
(E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine has a molecular weight of 227.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-6-ethylsulfanylhept-3-en-2-imine is sourced from PubChem (CID 155787761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).