2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile

C14H9BrFNS — CID 137424951

IUPAC2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile
SMILESN#Cc1c(Br)ccc(F)c1SCc1ccccc1
InChIInChI=1S/C14H9BrFNS/c15-12-6-7-13(16)14(11(12)8-17)18-9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyNTAKDPDXUBCTBY-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.75
Rot. Bonds3

About 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile

2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile (PubChem CID 137424951) has the molecular formula C14H9BrFNS and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile
PubChem CID137424951
Molecular FormulaC14H9BrFNS
Molecular Weight322.20 g/mol
Exact Mass320.96
IUPAC Name2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile
SMILESN#Cc1c(Br)ccc(F)c1SCc1ccccc1
InChIInChI=1S/C14H9BrFNS/c15-12-6-7-13(16)14(11(12)8-17)18-9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyNTAKDPDXUBCTBY-UHFFFAOYSA-N
XLogP4.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile?
The IUPAC name of 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile (CID 137424951) is 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile is N#Cc1c(Br)ccc(F)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile?
The InChIKey is NTAKDPDXUBCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNS/c15-12-6-7-13(16)14(11(12)8-17)18-9-10-4-2-1-3-5-10/h1-7H,9H2.
What are the key properties of 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile?
2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile has a molecular weight of 322.20 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 137424951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).