phenylsulfanylmethyl 4-cyanobenzoate

C15H11NO2S — CID 102471740

IUPACphenylsulfanylmethyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCSc2ccccc2)cc1
InChIInChI=1S/C15H11NO2S/c16-10-12-6-8-13(9-7-12)15(17)18-11-19-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyAYGOLWAPQVGGCP-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.46
Rot. Bonds4

About phenylsulfanylmethyl 4-cyanobenzoate

phenylsulfanylmethyl 4-cyanobenzoate (PubChem CID 102471740) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is phenylsulfanylmethyl 4-cyanobenzoate.

Molecular Properties

Compound Namephenylsulfanylmethyl 4-cyanobenzoate
PubChem CID102471740
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Namephenylsulfanylmethyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCSc2ccccc2)cc1
InChIInChI=1S/C15H11NO2S/c16-10-12-6-8-13(9-7-12)15(17)18-11-19-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyAYGOLWAPQVGGCP-UHFFFAOYSA-N
XLogP3.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethyl 4-cyanobenzoate?
The IUPAC name of phenylsulfanylmethyl 4-cyanobenzoate (CID 102471740) is phenylsulfanylmethyl 4-cyanobenzoate.
What is the SMILES notation for phenylsulfanylmethyl 4-cyanobenzoate?
The canonical SMILES for phenylsulfanylmethyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCSc2ccccc2)cc1.
What is the InChIKey of phenylsulfanylmethyl 4-cyanobenzoate?
The InChIKey is AYGOLWAPQVGGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c16-10-12-6-8-13(9-7-12)15(17)18-11-19-14-4-2-1-3-5-14/h1-9H,11H2.
What are the key properties of phenylsulfanylmethyl 4-cyanobenzoate?
phenylsulfanylmethyl 4-cyanobenzoate has a molecular weight of 269.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethyl 4-cyanobenzoate is sourced from PubChem (CID 102471740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).