2-fluoro-3-iodo-5-sulfanylbenzonitrile

C7H3FINS — CID 171021294

IUPAC2-fluoro-3-iodo-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc(I)c1F
InChIInChI=1S/C7H3FINS/c8-7-4(3-10)1-5(11)2-6(7)9/h1-2,11H
InChIKeyYZNBNNWWQBEHKY-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.59
Rot. Bonds

About 2-fluoro-3-iodo-5-sulfanylbenzonitrile

2-fluoro-3-iodo-5-sulfanylbenzonitrile (PubChem CID 171021294) has the molecular formula C7H3FINS and a molecular weight of 279.08 g/mol. Its IUPAC name is 2-fluoro-3-iodo-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-iodo-5-sulfanylbenzonitrile
PubChem CID171021294
Molecular FormulaC7H3FINS
Molecular Weight279.08 g/mol
Exact Mass278.90
IUPAC Name2-fluoro-3-iodo-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc(I)c1F
InChIInChI=1S/C7H3FINS/c8-7-4(3-10)1-5(11)2-6(7)9/h1-2,11H
InChIKeyYZNBNNWWQBEHKY-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-nitro-5-sulfanylbenzonitrile
CID 171012348
2-iodo-3-methyl-5-sulfanylbenzonitrile
CID 171025616
2-iodo-3-nitro-5-sulfanylbenzonitrile
CID 171026596
5-fluoro-2-iodobenzonitrile
CID 34175641
2-fluoro-5-iodo-3-methoxybenzonitrile
CID 131285030
2,3,5-trifluorobenzonitrile
CID 2776998
3-fluoro-4-iodobenzonitrile
CID 24721521
2-(difluoromethyl)-3-fluoro-6-iodopyridine-4-carbonitrile
CID 118850770
2-amino-3,6-difluoro-5-iodobenzonitrile
CID 133054270
2-amino-4,5-difluoro-3-iodobenzonitrile
CID 170358425
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344
2-chloro-5-sulfanylbenzonitrile
CID 91874006

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-iodo-5-sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-3-iodo-5-sulfanylbenzonitrile (CID 171021294) is 2-fluoro-3-iodo-5-sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-3-iodo-5-sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-3-iodo-5-sulfanylbenzonitrile is N#Cc1cc(S)cc(I)c1F.
What is the InChIKey of 2-fluoro-3-iodo-5-sulfanylbenzonitrile?
The InChIKey is YZNBNNWWQBEHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FINS/c8-7-4(3-10)1-5(11)2-6(7)9/h1-2,11H.
What are the key properties of 2-fluoro-3-iodo-5-sulfanylbenzonitrile?
2-fluoro-3-iodo-5-sulfanylbenzonitrile has a molecular weight of 279.08 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-iodo-5-sulfanylbenzonitrile is sourced from PubChem (CID 171021294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).