(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine

C14H17NS — CID 166770520

IUPAC(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine
SMILESC=C/C=C\C(=C/C=C)\C(=N\C)C(=C)SC=C
InChIInChI=1S/C14H17NS/c1-6-9-11-13(10-7-2)14(15-5)12(4)16-8-3/h6-11H,1-4H2,5H3/b11-9-,13-10+,15-14+
InChIKeyYPFGHMRBAUZHDW-OUVICSHYSA-N
MW231.36 g/mol
LogP4.30
Rot. Bonds7

About (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine

(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine (PubChem CID 166770520) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine.

Molecular Properties

Compound Name(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine
PubChem CID166770520
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine
SMILESC=C/C=C\C(=C/C=C)\C(=N\C)C(=C)SC=C
InChIInChI=1S/C14H17NS/c1-6-9-11-13(10-7-2)14(15-5)12(4)16-8-3/h6-11H,1-4H2,5H3/b11-9-,13-10+,15-14+
InChIKeyYPFGHMRBAUZHDW-OUVICSHYSA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The IUPAC name of (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine (CID 166770520) is (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine.
What is the SMILES notation for (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The canonical SMILES for (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine is C=C/C=C\C(=C/C=C)\C(=N\C)C(=C)SC=C.
What is the InChIKey of (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The InChIKey is YPFGHMRBAUZHDW-OUVICSHYSA-N. The full InChI is InChI=1S/C14H17NS/c1-6-9-11-13(10-7-2)14(15-5)12(4)16-8-3/h6-11H,1-4H2,5H3/b11-9-,13-10+,15-14+.
What are the key properties of (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine has a molecular weight of 231.36 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine is sourced from PubChem (CID 166770520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).