2,6-difluoro-4-sulfanylbenzonitrile

C7H3F2NS — CID 89177194

IUPAC2,6-difluoro-4-sulfanylbenzonitrile
SMILESN#Cc1c(F)cc(S)cc1F
InChIInChI=1S/C7H3F2NS/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H
InChIKeyOURGRRJWHRGKOC-UHFFFAOYSA-N
MW171.17 g/mol
LogP2.13
Rot. Bonds

About 2,6-difluoro-4-sulfanylbenzonitrile

2,6-difluoro-4-sulfanylbenzonitrile (PubChem CID 89177194) has the molecular formula C7H3F2NS and a molecular weight of 171.17 g/mol. Its IUPAC name is 2,6-difluoro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-sulfanylbenzonitrile
PubChem CID89177194
Molecular FormulaC7H3F2NS
Molecular Weight171.17 g/mol
Exact Mass171.00
IUPAC Name2,6-difluoro-4-sulfanylbenzonitrile
SMILESN#Cc1c(F)cc(S)cc1F
InChIInChI=1S/C7H3F2NS/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H
InChIKeyOURGRRJWHRGKOC-UHFFFAOYSA-N
XLogP2.13
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Difluorobenzonitrile
CID 74695
2,4-Difluorobenzonitrile
CID 77545
2,3-Difluorobenzonitrile
CID 88935
2,5-Difluoro-4-mercapto-benzonitrile
CID 91874425
2,5-Difluorobenzonitrile
CID 123558
4-Thiobenzonitrile
CID 585058
3,4-Difluorobenzonitrile
CID 587203
3,5-Difluorobenzonitrile
CID 587204
2,4,5-Trifluorobenzonitrile
CID 593813
3,4,5-Trifluorobenzonitrile
CID 593814
2,4,6-Trifluorobenzonitrile
CID 737177
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-sulfanylbenzonitrile?
The IUPAC name of 2,6-difluoro-4-sulfanylbenzonitrile (CID 89177194) is 2,6-difluoro-4-sulfanylbenzonitrile.
What is the SMILES notation for 2,6-difluoro-4-sulfanylbenzonitrile?
The canonical SMILES for 2,6-difluoro-4-sulfanylbenzonitrile is N#Cc1c(F)cc(S)cc1F.
What is the InChIKey of 2,6-difluoro-4-sulfanylbenzonitrile?
The InChIKey is OURGRRJWHRGKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2NS/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H.
What are the key properties of 2,6-difluoro-4-sulfanylbenzonitrile?
2,6-difluoro-4-sulfanylbenzonitrile has a molecular weight of 171.17 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-sulfanylbenzonitrile is sourced from PubChem (CID 89177194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).