(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate

C16H4FN5O2S2 — CID 153332734

IUPAC(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
SMILESN#CC(C(=O)Oc1ccc(F)cc1)=C1Sc2nc(C#N)c(C#N)nc2S1
InChIInChI=1S/C16H4FN5O2S2/c17-8-1-3-9(4-2-8)24-15(23)10(5-18)16-25-13-14(26-16)22-12(7-20)11(6-19)21-13/h1-4H
InChIKeyOLHLXXWDIGZPGF-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.90
Rot. Bonds2

About (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate

(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate (PubChem CID 153332734) has the molecular formula C16H4FN5O2S2 and a molecular weight of 381.37 g/mol. Its IUPAC name is (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
PubChem CID153332734
Molecular FormulaC16H4FN5O2S2
Molecular Weight381.37 g/mol
Exact Mass380.98
IUPAC Name(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
SMILESN#CC(C(=O)Oc1ccc(F)cc1)=C1Sc2nc(C#N)c(C#N)nc2S1
InChIInChI=1S/C16H4FN5O2S2/c17-8-1-3-9(4-2-8)24-15(23)10(5-18)16-25-13-14(26-16)22-12(7-20)11(6-19)21-13/h1-4H
InChIKeyOLHLXXWDIGZPGF-UHFFFAOYSA-N
XLogP2.90
TPSA123.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
The IUPAC name of (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate (CID 153332734) is (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate.
What is the SMILES notation for (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
The canonical SMILES for (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate is N#CC(C(=O)Oc1ccc(F)cc1)=C1Sc2nc(C#N)c(C#N)nc2S1.
What is the InChIKey of (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
The InChIKey is OLHLXXWDIGZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4FN5O2S2/c17-8-1-3-9(4-2-8)24-15(23)10(5-18)16-25-13-14(26-16)22-12(7-20)11(6-19)21-13/h1-4H.
What are the key properties of (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate has a molecular weight of 381.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate is sourced from PubChem (CID 153332734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).