2-benzylsulfanyl-4-fluorobenzonitrile

C14H10FNS — CID 58877929

IUPAC2-benzylsulfanyl-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1SCc1ccccc1
InChIInChI=1S/C14H10FNS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyABQPXDWRHKJLQJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.99
Rot. Bonds3

About 2-benzylsulfanyl-4-fluorobenzonitrile

2-benzylsulfanyl-4-fluorobenzonitrile (PubChem CID 58877929) has the molecular formula C14H10FNS and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-fluorobenzonitrile
PubChem CID58877929
Molecular FormulaC14H10FNS
Molecular Weight243.31 g/mol
Exact Mass243.05
IUPAC Name2-benzylsulfanyl-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1SCc1ccccc1
InChIInChI=1S/C14H10FNS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyABQPXDWRHKJLQJ-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-fluorobenzonitrile?
The IUPAC name of 2-benzylsulfanyl-4-fluorobenzonitrile (CID 58877929) is 2-benzylsulfanyl-4-fluorobenzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-fluorobenzonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-fluorobenzonitrile is N#Cc1ccc(F)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-fluorobenzonitrile?
The InChIKey is ABQPXDWRHKJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfanyl-4-fluorobenzonitrile?
2-benzylsulfanyl-4-fluorobenzonitrile has a molecular weight of 243.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-fluorobenzonitrile is sourced from PubChem (CID 58877929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).