2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile

C18H10Cl2F2N2S2 — CID 2804309

IUPAC2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(SCc1c(F)cccc1Cl)SCc1c(F)cccc1Cl
InChIInChI=1S/C18H10Cl2F2N2S2/c19-14-3-1-5-16(21)12(14)9-25-18(11(7-23)8-24)26-10-13-15(20)4-2-6-17(13)22/h1-6H,9-10H2
InChIKeySQFKKHLFLDKJEL-UHFFFAOYSA-N
MW427.33 g/mol
LogP6.70
Rot. Bonds6

About 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile

2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile (PubChem CID 2804309) has the molecular formula C18H10Cl2F2N2S2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
PubChem CID2804309
Molecular FormulaC18H10Cl2F2N2S2
Molecular Weight427.33 g/mol
Exact Mass425.96
IUPAC Name2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(SCc1c(F)cccc1Cl)SCc1c(F)cccc1Cl
InChIInChI=1S/C18H10Cl2F2N2S2/c19-14-3-1-5-16(21)12(14)9-25-18(11(7-23)8-24)26-10-13-15(20)4-2-6-17(13)22/h1-6H,9-10H2
InChIKeySQFKKHLFLDKJEL-UHFFFAOYSA-N
XLogP6.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The IUPAC name of 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile (CID 2804309) is 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile is N#CC(C#N)=C(SCc1c(F)cccc1Cl)SCc1c(F)cccc1Cl.
What is the InChIKey of 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
The InChIKey is SQFKKHLFLDKJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F2N2S2/c19-14-3-1-5-16(21)12(14)9-25-18(11(7-23)8-24)26-10-13-15(20)4-2-6-17(13)22/h1-6H,9-10H2.
What are the key properties of 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile?
2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile has a molecular weight of 427.33 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile is sourced from PubChem (CID 2804309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).