4-(pentafluoro-lambda6-sulfanyl)benzonitrile

C7H4F5NS — CID 2779212

IUPAC4-(pentafluoro-lambda6-sulfanyl)benzonitrile
SMILESN#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-4H
InChIKeySGACKKUEROEDNX-UHFFFAOYSA-N
MW229.17 g/mol
LogP4.22
Rot. Bonds1

About 4-(pentafluoro-lambda6-sulfanyl)benzonitrile

4-(pentafluoro-lambda6-sulfanyl)benzonitrile (PubChem CID 2779212) has the molecular formula C7H4F5NS and a molecular weight of 229.17 g/mol. Its IUPAC name is 4-(pentafluoro-lambda6-sulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(pentafluoro-lambda6-sulfanyl)benzonitrile
PubChem CID2779212
Molecular FormulaC7H4F5NS
Molecular Weight229.17 g/mol
Exact Mass229.00
IUPAC Name4-(pentafluoro-lambda6-sulfanyl)benzonitrile
SMILESN#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-4H
InChIKeySGACKKUEROEDNX-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(Methylthio)benzonitrile
CID 590960
2,5-Difluoro-4-mercapto-benzonitrile
CID 91874425
4-Thiobenzonitrile
CID 585058
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343
2-Mercaptobenzonitrile
CID 11018926
3-Sulfanylbenzonitrile
CID 14795334
p-Tolylsulfur Pentafluoride
CID 50998489
2-Fluoro-4-mercaptobenzonitrile
CID 66666210
2,6-Difluoro-4-mercapto-benzonitrile
CID 89177194
4-Cyanobenzene-1-sulfonyl fluoride
CID 85785717
4-[(Difluoromethyl)thio]benzonitrile
CID 20484863
(OC-6-32)-Chlorotetrafluoro(4-methylphenyl)sulfur (ACI)
CID 57847694

Frequently Asked Questions

What is the IUPAC name of 4-(pentafluoro-lambda6-sulfanyl)benzonitrile?
The IUPAC name of 4-(pentafluoro-lambda6-sulfanyl)benzonitrile (CID 2779212) is 4-(pentafluoro-lambda6-sulfanyl)benzonitrile.
What is the SMILES notation for 4-(pentafluoro-lambda6-sulfanyl)benzonitrile?
The canonical SMILES for 4-(pentafluoro-lambda6-sulfanyl)benzonitrile is N#Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 4-(pentafluoro-lambda6-sulfanyl)benzonitrile?
The InChIKey is SGACKKUEROEDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-4H.
What are the key properties of 4-(pentafluoro-lambda6-sulfanyl)benzonitrile?
4-(pentafluoro-lambda6-sulfanyl)benzonitrile has a molecular weight of 229.17 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentafluoro-lambda6-sulfanyl)benzonitrile is sourced from PubChem (CID 2779212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).