4-tert-butylsulfanyl-3,5-difluorobenzonitrile

C11H11F2NS — CID 81283930

IUPAC4-tert-butylsulfanyl-3,5-difluorobenzonitrile
SMILESCC(C)(C)Sc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H11F2NS/c1-11(2,3)15-10-8(12)4-7(6-14)5-9(10)13/h4-5H,1-3H3
InChIKeyLHIUQBNCMWNWSF-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.73
Rot. Bonds1

About 4-tert-butylsulfanyl-3,5-difluorobenzonitrile

4-tert-butylsulfanyl-3,5-difluorobenzonitrile (PubChem CID 81283930) has the molecular formula C11H11F2NS and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-tert-butylsulfanyl-3,5-difluorobenzonitrile
PubChem CID81283930
Molecular FormulaC11H11F2NS
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-tert-butylsulfanyl-3,5-difluorobenzonitrile
SMILESCC(C)(C)Sc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H11F2NS/c1-11(2,3)15-10-8(12)4-7(6-14)5-9(10)13/h4-5H,1-3H3
InChIKeyLHIUQBNCMWNWSF-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-pentylsulfanylbenzonitrile
CID 107749305
3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 81283216
(4-tert-butylsulfanyl-3,5-difluorophenyl)methanol
CID 63813506
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile
CID 81283065
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 81294069
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
3,5-ditert-butylbenzonitrile
CID 3682565
4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
CID 55292784
3-(dimethylamino)-4,5-difluorobenzonitrile
CID 115110886
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
3-fluoro-4,5-diiodobenzonitrile
CID 130840586

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-3,5-difluorobenzonitrile?
The IUPAC name of 4-tert-butylsulfanyl-3,5-difluorobenzonitrile (CID 81283930) is 4-tert-butylsulfanyl-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-tert-butylsulfanyl-3,5-difluorobenzonitrile?
The canonical SMILES for 4-tert-butylsulfanyl-3,5-difluorobenzonitrile is CC(C)(C)Sc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-tert-butylsulfanyl-3,5-difluorobenzonitrile?
The InChIKey is LHIUQBNCMWNWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NS/c1-11(2,3)15-10-8(12)4-7(6-14)5-9(10)13/h4-5H,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-3,5-difluorobenzonitrile?
4-tert-butylsulfanyl-3,5-difluorobenzonitrile has a molecular weight of 227.28 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).