ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine

C14H26F2N2S — CID 142263776

IUPACethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(N)/C=C(F)\C(=C(/C)F)N(CC)CCSC.CC
InChIInChI=1S/C12H20F2N2S.C2H6/c1-5-16(6-7-17-4)12(10(3)13)11(14)8-9(2)15;1-2/h8H,2,5-7,15H2,1,3-4H3;1-2H3/b11-8+,12-10-;
InChIKeyQEEYVTNKKILEKH-MTBPPNNYSA-N
MW292.44 g/mol
LogP4.22
Rot. Bonds7

About ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine

ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine (PubChem CID 142263776) has the molecular formula C14H26F2N2S and a molecular weight of 292.44 g/mol. Its IUPAC name is ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Nameethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
PubChem CID142263776
Molecular FormulaC14H26F2N2S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC Nameethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(N)/C=C(F)\C(=C(/C)F)N(CC)CCSC.CC
InChIInChI=1S/C12H20F2N2S.C2H6/c1-5-16(6-7-17-4)12(10(3)13)11(14)8-9(2)15;1-2/h8H,2,5-7,15H2,1,3-4H3;1-2H3/b11-8+,12-10-;
InChIKeyQEEYVTNKKILEKH-MTBPPNNYSA-N
XLogP4.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
The IUPAC name of ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine (CID 142263776) is ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine.
What is the SMILES notation for ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
The canonical SMILES for ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine is C=C(N)/C=C(F)\C(=C(/C)F)N(CC)CCSC.CC.
What is the InChIKey of ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
The InChIKey is QEEYVTNKKILEKH-MTBPPNNYSA-N. The full InChI is InChI=1S/C12H20F2N2S.C2H6/c1-5-16(6-7-17-4)12(10(3)13)11(14)8-9(2)15;1-2/h8H,2,5-7,15H2,1,3-4H3;1-2H3/b11-8+,12-10-;.
What are the key properties of ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine has a molecular weight of 292.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 142263776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).