(Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine

C12H12F5NOS — CID 91752798

IUPAC(Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine
SMILESCSCC/C(C)=N\OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NOS/c1-6(3-4-20-2)18-19-5-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H2,1-2H3/b18-6-
InChIKeyRZTPUHVTRNLFEF-FXBPXSCXSA-N
MW313.29 g/mol
LogP4.03
Rot. Bonds6

About (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine

(Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine (PubChem CID 91752798) has the molecular formula C12H12F5NOS and a molecular weight of 313.29 g/mol. Its IUPAC name is (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine.

Molecular Properties

Compound Name(Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine
PubChem CID91752798
Molecular FormulaC12H12F5NOS
Molecular Weight313.29 g/mol
Exact Mass313.06
IUPAC Name(Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine
SMILESCSCC/C(C)=N\OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NOS/c1-6(3-4-20-2)18-19-5-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H2,1-2H3/b18-6-
InChIKeyRZTPUHVTRNLFEF-FXBPXSCXSA-N
XLogP4.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine?
The IUPAC name of (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine (CID 91752798) is (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine.
What is the SMILES notation for (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine?
The canonical SMILES for (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine is CSCC/C(C)=N\OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine?
The InChIKey is RZTPUHVTRNLFEF-FXBPXSCXSA-N. The full InChI is InChI=1S/C12H12F5NOS/c1-6(3-4-20-2)18-19-5-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H2,1-2H3/b18-6-.
What are the key properties of (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine?
(Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine has a molecular weight of 313.29 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylsulfanyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]butan-2-imine is sourced from PubChem (CID 91752798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).