propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate

C13H15NO2S — CID 82180859

IUPACpropan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CSCC#N)cc1
InChIInChI=1S/C13H15NO2S/c1-10(2)16-13(15)12-5-3-11(4-6-12)9-17-8-7-14/h3-6,10H,8-9H2,1-2H3
InChIKeyWCQFWMIHKNSSEY-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.01
Rot. Bonds5

About propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate

propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate (PubChem CID 82180859) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
PubChem CID82180859
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namepropan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CSCC#N)cc1
InChIInChI=1S/C13H15NO2S/c1-10(2)16-13(15)12-5-3-11(4-6-12)9-17-8-7-14/h3-6,10H,8-9H2,1-2H3
InChIKeyWCQFWMIHKNSSEY-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(cyanomethylsulfanylmethyl)benzoate
CID 82531804
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
CID 82179930
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
propan-2-yl 4-ethylbenzoate
CID 583760
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate?
The IUPAC name of propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate (CID 82180859) is propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate?
The canonical SMILES for propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate is CC(C)OC(=O)c1ccc(CSCC#N)cc1.
What is the InChIKey of propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate?
The InChIKey is WCQFWMIHKNSSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10(2)16-13(15)12-5-3-11(4-6-12)9-17-8-7-14/h3-6,10H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate?
propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate has a molecular weight of 249.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate is sourced from PubChem (CID 82180859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).