(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine

C9H12F3NS — CID 139471611

IUPAC(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine
SMILESCCS/C=C/C=C\C(=N\C)C(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-3-14-7-5-4-6-8(13-2)9(10,11)12/h4-7H,3H2,1-2H3/b6-4-,7-5+,13-8-
InChIKeyXWHHBILJEVKCDP-RFGGABNVSA-N
MW223.26 g/mol
LogP3.44
Rot. Bonds4

About (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine

(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine (PubChem CID 139471611) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine
PubChem CID139471611
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine
SMILESCCS/C=C/C=C\C(=N\C)C(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-3-14-7-5-4-6-8(13-2)9(10,11)12/h4-7H,3H2,1-2H3/b6-4-,7-5+,13-8-
InChIKeyXWHHBILJEVKCDP-RFGGABNVSA-N
XLogP3.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.44
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 (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine?
The IUPAC name of (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine (CID 139471611) is (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine?
The canonical SMILES for (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine is CCS/C=C/C=C\C(=N\C)C(F)(F)F.
What is the InChIKey of (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine?
The InChIKey is XWHHBILJEVKCDP-RFGGABNVSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-3-14-7-5-4-6-8(13-2)9(10,11)12/h4-7H,3H2,1-2H3/b6-4-,7-5+,13-8-.
What are the key properties of (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine?
(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine has a molecular weight of 223.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine is sourced from PubChem (CID 139471611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).