3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile

C8H2F5IN2S — CID 118523501

IUPAC3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(S(F)(F)(F)(F)F)cc(I)c1C#N
InChIInChI=1S/C8H2F5IN2S/c9-17(10,11,12,13)6-1-5(3-15)7(4-16)8(14)2-6/h1-2H
InChIKeyRPMIORBOXSSLLR-UHFFFAOYSA-N
MW380.08 g/mol
LogP4.69
Rot. Bonds1

About 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile

3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 118523501) has the molecular formula C8H2F5IN2S and a molecular weight of 380.08 g/mol. Its IUPAC name is 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile
PubChem CID118523501
Molecular FormulaC8H2F5IN2S
Molecular Weight380.08 g/mol
Exact Mass379.89
IUPAC Name3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(S(F)(F)(F)(F)F)cc(I)c1C#N
InChIInChI=1S/C8H2F5IN2S/c9-17(10,11,12,13)6-1-5(3-15)7(4-16)8(14)2-6/h1-2H
InChIKeyRPMIORBOXSSLLR-UHFFFAOYSA-N
XLogP4.69
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.08
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4,6-diiodobenzonitrile
CID 118997099
3,4,5-tricyanobenzenethiolate
CID 139250353
2-hydroxy-6-oxo-1H-pyridine-3,4-dicarbonitrile
CID 121227406
2,4-dichloro-6-iodobenzonitrile
CID 102368246
5-fluoro-2-iodobenzonitrile
CID 34175641
2,6-difluoro-4-iodobenzonitrile
CID 19023068
4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
CID 134365939
benzene-1,2,4,5-tetracarbonitrile
CID 12838
2,4-diiodobenzonitrile
CID 11199048
5-sulfanylbenzene-1,2,3,4-tetracarbonitrile
CID 139892615
[3-[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-pentafluoro-λ6-sulfane
CID 139186957
2-fluoro-3-iodo-5-sulfanylbenzonitrile
CID 171021294

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile (CID 118523501) is 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile is N#Cc1cc(S(F)(F)(F)(F)F)cc(I)c1C#N.
What is the InChIKey of 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is RPMIORBOXSSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5IN2S/c9-17(10,11,12,13)6-1-5(3-15)7(4-16)8(14)2-6/h1-2H.
What are the key properties of 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile?
3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 380.08 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 118523501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).