3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile

C15H11NO4S — CID 142913601

IUPAC3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CSc2ccccc2OOO)c1
InChIInChI=1S/C15H11NO4S/c16-9-11-4-3-5-12(8-11)13(17)10-21-15-7-2-1-6-14(15)19-20-18/h1-8,18H,10H2
InChIKeyZWQVUYQMQJLDDB-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile

3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile (PubChem CID 142913601) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile
PubChem CID142913601
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CSc2ccccc2OOO)c1
InChIInChI=1S/C15H11NO4S/c16-9-11-4-3-5-12(8-11)13(17)10-21-15-7-2-1-6-14(15)19-20-18/h1-8,18H,10H2
InChIKeyZWQVUYQMQJLDDB-UHFFFAOYSA-N
XLogP3.32
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile?
The IUPAC name of 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile (CID 142913601) is 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile?
The canonical SMILES for 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile is N#Cc1cccc(C(=O)CSc2ccccc2OOO)c1.
What is the InChIKey of 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile?
The InChIKey is ZWQVUYQMQJLDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c16-9-11-4-3-5-12(8-11)13(17)10-21-15-7-2-1-6-14(15)19-20-18/h1-8,18H,10H2.
What are the key properties of 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile?
3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile has a molecular weight of 301.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trioxidanyl)phenyl]sulfanylacetyl]benzonitrile is sourced from PubChem (CID 142913601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).