4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine

C9H3Cl3FNS2 — CID 154417450

IUPAC4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine
SMILESFc1ccc(/N=c2/ssc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl3FNS2/c10-5-3-4(13)1-2-6(5)14-9-7(11)8(12)15-16-9/h1-3H/b14-9+
InChIKeyUUMAGGDPXRDPHW-NTEUORMPSA-N
MW314.62 g/mol
LogP5.14
Rot. Bonds1

About 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine

4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine (PubChem CID 154417450) has the molecular formula C9H3Cl3FNS2 and a molecular weight of 314.62 g/mol. Its IUPAC name is 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine.

Molecular Properties

Compound Name4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine
PubChem CID154417450
Molecular FormulaC9H3Cl3FNS2
Molecular Weight314.62 g/mol
Exact Mass312.88
IUPAC Name4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine
SMILESFc1ccc(/N=c2/ssc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl3FNS2/c10-5-3-4(13)1-2-6(5)14-9-7(11)8(12)15-16-9/h1-3H/b14-9+
InChIKeyUUMAGGDPXRDPHW-NTEUORMPSA-N
XLogP5.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine?
The IUPAC name of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine (CID 154417450) is 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine.
What is the SMILES notation for 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine?
The canonical SMILES for 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine is Fc1ccc(/N=c2/ssc(Cl)c2Cl)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine?
The InChIKey is UUMAGGDPXRDPHW-NTEUORMPSA-N. The full InChI is InChI=1S/C9H3Cl3FNS2/c10-5-3-4(13)1-2-6(5)14-9-7(11)8(12)15-16-9/h1-3H/b14-9+.
What are the key properties of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine?
4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine has a molecular weight of 314.62 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(2-chloro-4-fluorophenyl)dithiol-3-imine is sourced from PubChem (CID 154417450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).