ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate

C14H17NO2S — CID 82531263

IUPACethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CSCCCC#N)c1
InChIInChI=1S/C14H17NO2S/c1-2-17-14(16)13-7-5-6-12(10-13)11-18-9-4-3-8-15/h5-7,10H,2-4,9,11H2,1H3
InChIKeyLJXBVUKUERBLPO-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.40
Rot. Bonds7

About ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate

ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate (PubChem CID 82531263) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
PubChem CID82531263
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nameethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CSCCCC#N)c1
InChIInChI=1S/C14H17NO2S/c1-2-17-14(16)13-7-5-6-12(10-13)11-18-9-4-3-8-15/h5-7,10H,2-4,9,11H2,1H3
InChIKeyLJXBVUKUERBLPO-UHFFFAOYSA-N
XLogP3.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.40
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

ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
CID 58610580
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
ethyl 3-(aminomethyl)benzoate
CID 15079215
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074
diethyl benzene-1,3-dicarboxylate
CID 12491
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 735299
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate (CID 82531263) is ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate is CCOC(=O)c1cccc(CSCCCC#N)c1.
What is the InChIKey of ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate?
The InChIKey is LJXBVUKUERBLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-17-14(16)13-7-5-6-12(10-13)11-18-9-4-3-8-15/h5-7,10H,2-4,9,11H2,1H3.
What are the key properties of ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate?
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate has a molecular weight of 263.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate is sourced from PubChem (CID 82531263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).