4-bromo-2-tritylsulfanylbenzonitrile

C26H18BrNS — CID 146289364

IUPAC4-bromo-2-tritylsulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18BrNS/c27-24-17-16-20(19-28)25(18-24)29-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H
InChIKeyDTTIHJMZGBZQSI-UHFFFAOYSA-N
MW456.41 g/mol
LogP7.40
Rot. Bonds5

About 4-bromo-2-tritylsulfanylbenzonitrile

4-bromo-2-tritylsulfanylbenzonitrile (PubChem CID 146289364) has the molecular formula C26H18BrNS and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-bromo-2-tritylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-tritylsulfanylbenzonitrile
PubChem CID146289364
Molecular FormulaC26H18BrNS
Molecular Weight456.41 g/mol
Exact Mass455.03
IUPAC Name4-bromo-2-tritylsulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18BrNS/c27-24-17-16-20(19-28)25(18-24)29-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H
InChIKeyDTTIHJMZGBZQSI-UHFFFAOYSA-N
XLogP7.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
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2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile
CID 162350950
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CID 66520958
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
copper;2,4-dibromobenzonitrile;dicyanide
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azane;4-bromo-2-hydroxybenzonitrile
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2-aminobenzonitrile;2-amino-5-bromobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tritylsulfanylbenzonitrile?
The IUPAC name of 4-bromo-2-tritylsulfanylbenzonitrile (CID 146289364) is 4-bromo-2-tritylsulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-2-tritylsulfanylbenzonitrile?
The canonical SMILES for 4-bromo-2-tritylsulfanylbenzonitrile is N#Cc1ccc(Br)cc1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-2-tritylsulfanylbenzonitrile?
The InChIKey is DTTIHJMZGBZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNS/c27-24-17-16-20(19-28)25(18-24)29-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H.
What are the key properties of 4-bromo-2-tritylsulfanylbenzonitrile?
4-bromo-2-tritylsulfanylbenzonitrile has a molecular weight of 456.41 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tritylsulfanylbenzonitrile is sourced from PubChem (CID 146289364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).