4-(3,3-difluorobutylsulfanyl)benzonitrile

C11H11F2NS — CID 84691212

IUPAC4-(3,3-difluorobutylsulfanyl)benzonitrile
SMILESCC(F)(F)CCSc1ccc(C#N)cc1
InChIInChI=1S/C11H11F2NS/c1-11(12,13)6-7-15-10-4-2-9(8-14)3-5-10/h2-5H,6-7H2,1H3
InChIKeyZZOCAQSTIRTNJS-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.70
Rot. Bonds4

About 4-(3,3-difluorobutylsulfanyl)benzonitrile

4-(3,3-difluorobutylsulfanyl)benzonitrile (PubChem CID 84691212) has the molecular formula C11H11F2NS and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-(3,3-difluorobutylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-difluorobutylsulfanyl)benzonitrile
PubChem CID84691212
Molecular FormulaC11H11F2NS
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-(3,3-difluorobutylsulfanyl)benzonitrile
SMILESCC(F)(F)CCSc1ccc(C#N)cc1
InChIInChI=1S/C11H11F2NS/c1-11(12,13)6-7-15-10-4-2-9(8-14)3-5-10/h2-5H,6-7H2,1H3
InChIKeyZZOCAQSTIRTNJS-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorobutylsulfanyl)benzonitrile?
The IUPAC name of 4-(3,3-difluorobutylsulfanyl)benzonitrile (CID 84691212) is 4-(3,3-difluorobutylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(3,3-difluorobutylsulfanyl)benzonitrile?
The canonical SMILES for 4-(3,3-difluorobutylsulfanyl)benzonitrile is CC(F)(F)CCSc1ccc(C#N)cc1.
What is the InChIKey of 4-(3,3-difluorobutylsulfanyl)benzonitrile?
The InChIKey is ZZOCAQSTIRTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NS/c1-11(12,13)6-7-15-10-4-2-9(8-14)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 4-(3,3-difluorobutylsulfanyl)benzonitrile?
4-(3,3-difluorobutylsulfanyl)benzonitrile has a molecular weight of 227.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorobutylsulfanyl)benzonitrile is sourced from PubChem (CID 84691212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).