ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine

C11H21NS — CID 142896328

IUPACethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(CC)=C(\N=C/C)SC.CC
InChIInChI=1S/C9H15NS.C2H6/c1-5-8(6-2)9(11-4)10-7-3;1-2/h5,7H,1,6H2,2-4H3;1-2H3/b9-8-,10-7-;
InChIKeyAFEFZZFQENFWAW-WOGDMJOQSA-N
MW199.36 g/mol
LogP4.27
Rot. Bonds4

About ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine

ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine (PubChem CID 142896328) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Nameethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
PubChem CID142896328
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Nameethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(CC)=C(\N=C/C)SC.CC
InChIInChI=1S/C9H15NS.C2H6/c1-5-8(6-2)9(11-4)10-7-3;1-2/h5,7H,1,6H2,2-4H3;1-2H3/b9-8-,10-7-;
InChIKeyAFEFZZFQENFWAW-WOGDMJOQSA-N
XLogP4.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethylidene-2-methyl-1-methylsulfanyl-1,3-butadien-1-amine
CID 85711847
ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142821592
(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane
CID 171811051
(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142821593
(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142896329
(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine
CID 171811052

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
The IUPAC name of ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine (CID 142896328) is ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine is C=C/C(CC)=C(\N=C/C)SC.CC.
What is the InChIKey of ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
The InChIKey is AFEFZZFQENFWAW-WOGDMJOQSA-N. The full InChI is InChI=1S/C9H15NS.C2H6/c1-5-8(6-2)9(11-4)10-7-3;1-2/h5,7H,1,6H2,2-4H3;1-2H3/b9-8-,10-7-;.
What are the key properties of ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine has a molecular weight of 199.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 142896328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).