(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine

C8H10F3NS — CID 135159898

IUPAC(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine
SMILESC/N=C(/C=C\C=C\SC)C(F)(F)F
InChIInChI=1S/C8H10F3NS/c1-12-7(8(9,10)11)5-3-4-6-13-2/h3-6H,1-2H3/b5-3-,6-4+,12-7-
InChIKeyBVTKVQHXDDLUSP-CASBSOMUSA-N
MW209.24 g/mol
LogP3.05
Rot. Bonds3

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

(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine (PubChem CID 135159898) has the molecular formula C8H10F3NS and a molecular weight of 209.24 g/mol. Its IUPAC name is (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine
PubChem CID135159898
Molecular FormulaC8H10F3NS
Molecular Weight209.24 g/mol
Exact Mass209.05
IUPAC Name(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine
SMILESC/N=C(/C=C\C=C\SC)C(F)(F)F
InChIInChI=1S/C8H10F3NS/c1-12-7(8(9,10)11)5-3-4-6-13-2/h3-6H,1-2H3/b5-3-,6-4+,12-7-
InChIKeyBVTKVQHXDDLUSP-CASBSOMUSA-N
XLogP3.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 53.05
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)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine?
The IUPAC name of (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine (CID 135159898) is (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine?
The canonical SMILES for (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine is C/N=C(/C=C\C=C\SC)C(F)(F)F.
What is the InChIKey of (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine?
The InChIKey is BVTKVQHXDDLUSP-CASBSOMUSA-N. The full InChI is InChI=1S/C8H10F3NS/c1-12-7(8(9,10)11)5-3-4-6-13-2/h3-6H,1-2H3/b5-3-,6-4+,12-7-.
What are the key properties of (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine?
(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine has a molecular weight of 209.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine is sourced from PubChem (CID 135159898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).