propyl 4-(cyanomethylsulfanylmethyl)benzoate

C13H15NO2S — CID 82531804

IUPACpropyl 4-(cyanomethylsulfanylmethyl)benzoate
SMILESCCCOC(=O)c1ccc(CSCC#N)cc1
InChIInChI=1S/C13H15NO2S/c1-2-8-16-13(15)12-5-3-11(4-6-12)10-17-9-7-14/h3-6H,2,8-10H2,1H3
InChIKeyMIICTHQKSUPDPM-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.01
Rot. Bonds6

About propyl 4-(cyanomethylsulfanylmethyl)benzoate

propyl 4-(cyanomethylsulfanylmethyl)benzoate (PubChem CID 82531804) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is propyl 4-(cyanomethylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namepropyl 4-(cyanomethylsulfanylmethyl)benzoate
PubChem CID82531804
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namepropyl 4-(cyanomethylsulfanylmethyl)benzoate
SMILESCCCOC(=O)c1ccc(CSCC#N)cc1
InChIInChI=1S/C13H15NO2S/c1-2-8-16-13(15)12-5-3-11(4-6-12)10-17-9-7-14/h3-6H,2,8-10H2,1H3
InChIKeyMIICTHQKSUPDPM-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
CID 82180859
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium
CID 139727410
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
CID 94804922
propyl 4-(4-bromophenyl)benzoate
CID 54182451
potassium 4-propoxycarbonylphenolate
CID 23662516
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
propyl 4-butoxybenzoate
CID 43389566

Frequently Asked Questions

What is the IUPAC name of propyl 4-(cyanomethylsulfanylmethyl)benzoate?
The IUPAC name of propyl 4-(cyanomethylsulfanylmethyl)benzoate (CID 82531804) is propyl 4-(cyanomethylsulfanylmethyl)benzoate.
What is the SMILES notation for propyl 4-(cyanomethylsulfanylmethyl)benzoate?
The canonical SMILES for propyl 4-(cyanomethylsulfanylmethyl)benzoate is CCCOC(=O)c1ccc(CSCC#N)cc1.
What is the InChIKey of propyl 4-(cyanomethylsulfanylmethyl)benzoate?
The InChIKey is MIICTHQKSUPDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-8-16-13(15)12-5-3-11(4-6-12)10-17-9-7-14/h3-6H,2,8-10H2,1H3.
What are the key properties of propyl 4-(cyanomethylsulfanylmethyl)benzoate?
propyl 4-(cyanomethylsulfanylmethyl)benzoate has a molecular weight of 249.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(cyanomethylsulfanylmethyl)benzoate is sourced from PubChem (CID 82531804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).