ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate

C15H21NO2S — CID 84754988

IUPACethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CSC2CCCNC2)cc1
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)13-7-5-12(6-8-13)11-19-14-4-3-9-16-10-14/h5-8,14,16H,2-4,9-11H2,1H3
InChIKeyIISLVKKOVMSVBH-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.85
Rot. Bonds5

About ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate

ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate (PubChem CID 84754988) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
PubChem CID84754988
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CSC2CCCNC2)cc1
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)13-7-5-12(6-8-13)11-19-14-4-3-9-16-10-14/h5-8,14,16H,2-4,9-11H2,1H3
InChIKeyIISLVKKOVMSVBH-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830939
3-[(3-methylphenyl)methylsulfanyl]piperidine
CID 62766415
ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride
CID 119746508
1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone
CID 84755036
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
CID 23511914
ethyl 4-[(piperidine-4-carbonylamino)methyl]benzoate
CID 119302054
ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate
CID 84755088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate (CID 84754988) is ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate is CCOC(=O)c1ccc(CSC2CCCNC2)cc1.
What is the InChIKey of ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate?
The InChIKey is IISLVKKOVMSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-18-15(17)13-7-5-12(6-8-13)11-19-14-4-3-9-16-10-14/h5-8,14,16H,2-4,9-11H2,1H3.
What are the key properties of ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate?
ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate has a molecular weight of 279.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 84754988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).