N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine

C16H11F2NS3 — CID 2731229

IUPACN-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine
SMILESCSc1ss/c(=N\c2ccc(F)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C16H11F2NS3/c1-20-16-14(10-5-3-2-4-6-10)15(21-22-16)19-11-7-8-12(17)13(18)9-11/h2-9H,1H3/b19-15-
InChIKeyWWDFPJZSZJESMH-CYVLTUHYSA-N
MW351.47 g/mol
LogP5.71
Rot. Bonds3

About N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine

N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine (PubChem CID 2731229) has the molecular formula C16H11F2NS3 and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine
PubChem CID2731229
Molecular FormulaC16H11F2NS3
Molecular Weight351.47 g/mol
Exact Mass351.00
IUPAC NameN-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine
SMILESCSc1ss/c(=N\c2ccc(F)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C16H11F2NS3/c1-20-16-14(10-5-3-2-4-6-10)15(21-22-16)19-11-7-8-12(17)13(18)9-11/h2-9H,1H3/b19-15-
InChIKeyWWDFPJZSZJESMH-CYVLTUHYSA-N
XLogP5.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine?
The IUPAC name of N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine (CID 2731229) is N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine?
The canonical SMILES for N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine is CSc1ss/c(=N\c2ccc(F)c(F)c2)c1-c1ccccc1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine?
The InChIKey is WWDFPJZSZJESMH-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H11F2NS3/c1-20-16-14(10-5-3-2-4-6-10)15(21-22-16)19-11-7-8-12(17)13(18)9-11/h2-9H,1H3/b19-15-.
What are the key properties of N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine?
N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine has a molecular weight of 351.47 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-methylsulfanyl-4-phenyldithiol-3-imine is sourced from PubChem (CID 2731229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).