6-fluoro-2-iodo-3-sulfanylbenzonitrile

C7H3FINS — CID 171022244

IUPAC6-fluoro-2-iodo-3-sulfanylbenzonitrile
SMILESN#Cc1c(F)ccc(S)c1I
InChIInChI=1S/C7H3FINS/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2,11H
InChIKeyCJDUJUSBEHEFMT-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.59
Rot. Bonds

About 6-fluoro-2-iodo-3-sulfanylbenzonitrile

6-fluoro-2-iodo-3-sulfanylbenzonitrile (PubChem CID 171022244) has the molecular formula C7H3FINS and a molecular weight of 279.08 g/mol. Its IUPAC name is 6-fluoro-2-iodo-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name6-fluoro-2-iodo-3-sulfanylbenzonitrile
PubChem CID171022244
Molecular FormulaC7H3FINS
Molecular Weight279.08 g/mol
Exact Mass278.90
IUPAC Name6-fluoro-2-iodo-3-sulfanylbenzonitrile
SMILESN#Cc1c(F)ccc(S)c1I
InChIInChI=1S/C7H3FINS/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2,11H
InChIKeyCJDUJUSBEHEFMT-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-6-methyl-3-sulfanylbenzonitrile
CID 171010516
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
2-(aminomethyl)-3,6-difluorobenzonitrile
CID 118991249
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995
2,3-dichloro-6-fluorobenzonitrile
CID 3767163
2,6-difluoro-4-iodobenzonitrile
CID 19023068
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
formyl fluoride;2,3,6-trifluorobenzonitrile
CID 174393196

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-iodo-3-sulfanylbenzonitrile?
The IUPAC name of 6-fluoro-2-iodo-3-sulfanylbenzonitrile (CID 171022244) is 6-fluoro-2-iodo-3-sulfanylbenzonitrile.
What is the SMILES notation for 6-fluoro-2-iodo-3-sulfanylbenzonitrile?
The canonical SMILES for 6-fluoro-2-iodo-3-sulfanylbenzonitrile is N#Cc1c(F)ccc(S)c1I.
What is the InChIKey of 6-fluoro-2-iodo-3-sulfanylbenzonitrile?
The InChIKey is CJDUJUSBEHEFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FINS/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2,11H.
What are the key properties of 6-fluoro-2-iodo-3-sulfanylbenzonitrile?
6-fluoro-2-iodo-3-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 6-fluoro-2-iodo-3-sulfanylbenzonitrile is sourced from PubChem (CID 171022244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).