4-[(4-bromophenyl)methylsulfanyl]benzonitrile

C14H10BrNS — CID 55471035

IUPAC4-[(4-bromophenyl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H10BrNS/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2
InChIKeyVGSIRAQVBHNNJM-UHFFFAOYSA-N
MW304.21 g/mol
LogP4.61
Rot. Bonds3

About 4-[(4-bromophenyl)methylsulfanyl]benzonitrile

4-[(4-bromophenyl)methylsulfanyl]benzonitrile (PubChem CID 55471035) has the molecular formula C14H10BrNS and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfanyl]benzonitrile
PubChem CID55471035
Molecular FormulaC14H10BrNS
Molecular Weight304.21 g/mol
Exact Mass302.97
IUPAC Name4-[(4-bromophenyl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H10BrNS/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2
InChIKeyVGSIRAQVBHNNJM-UHFFFAOYSA-N
XLogP4.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]benzonitrile (CID 55471035) is 4-[(4-bromophenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfanyl]benzonitrile is N#Cc1ccc(SCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfanyl]benzonitrile?
The InChIKey is VGSIRAQVBHNNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNS/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2.
What are the key properties of 4-[(4-bromophenyl)methylsulfanyl]benzonitrile?
4-[(4-bromophenyl)methylsulfanyl]benzonitrile has a molecular weight of 304.21 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 55471035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).