3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile

C14H9Br2NOS — CID 15592009

IUPAC3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile
SMILESN#Cc1cc(Br)c(OCSc2ccccc2)c(Br)c1
InChIInChI=1S/C14H9Br2NOS/c15-12-6-10(8-17)7-13(16)14(12)18-9-19-11-4-2-1-3-5-11/h1-7H,9H2
InChIKeyQEPGDYVOXRSXCD-UHFFFAOYSA-N
MW399.11 g/mol
LogP5.21
Rot. Bonds4

About 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile

3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile (PubChem CID 15592009) has the molecular formula C14H9Br2NOS and a molecular weight of 399.11 g/mol. Its IUPAC name is 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile
PubChem CID15592009
Molecular FormulaC14H9Br2NOS
Molecular Weight399.11 g/mol
Exact Mass396.88
IUPAC Name3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile
SMILESN#Cc1cc(Br)c(OCSc2ccccc2)c(Br)c1
InChIInChI=1S/C14H9Br2NOS/c15-12-6-10(8-17)7-13(16)14(12)18-9-19-11-4-2-1-3-5-11/h1-7H,9H2
InChIKeyQEPGDYVOXRSXCD-UHFFFAOYSA-N
XLogP5.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.11
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile?
The IUPAC name of 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile (CID 15592009) is 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile.
What is the SMILES notation for 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile?
The canonical SMILES for 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile is N#Cc1cc(Br)c(OCSc2ccccc2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile?
The InChIKey is QEPGDYVOXRSXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NOS/c15-12-6-10(8-17)7-13(16)14(12)18-9-19-11-4-2-1-3-5-11/h1-7H,9H2.
What are the key properties of 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile?
3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile has a molecular weight of 399.11 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile is sourced from PubChem (CID 15592009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).