4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile

C14H9BrFNS — CID 43090951

IUPAC4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2ccccc2Br)c(F)c1
InChIInChI=1S/C14H9BrFNS/c15-12-3-1-2-4-14(12)18-9-11-6-5-10(8-17)7-13(11)16/h1-7H,9H2
InChIKeyFQZBJINCXFCYGP-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.75
Rot. Bonds3

About 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 43090951) has the molecular formula C14H9BrFNS and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID43090951
Molecular FormulaC14H9BrFNS
Molecular Weight322.20 g/mol
Exact Mass320.96
IUPAC Name4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2ccccc2Br)c(F)c1
InChIInChI=1S/C14H9BrFNS/c15-12-3-1-2-4-14(12)18-9-11-6-5-10(8-17)7-13(11)16/h1-7H,9H2
InChIKeyFQZBJINCXFCYGP-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 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile (CID 43090951) is 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2ccccc2Br)c(F)c1.
What is the InChIKey of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is FQZBJINCXFCYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNS/c15-12-3-1-2-4-14(12)18-9-11-6-5-10(8-17)7-13(11)16/h1-7H,9H2.
What are the key properties of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(2-bromophenyl)sulfanylmethyl]-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 4-[(2-bromophenyl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43090951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).