methyl 2-(2-cyclopentylsulfanylanilino)butanoate

C16H23NO2S — CID 115352915

IUPACmethyl 2-(2-cyclopentylsulfanylanilino)butanoate
SMILESCCC(Nc1ccccc1SC1CCCC1)C(=O)OC
InChIInChI=1S/C16H23NO2S/c1-3-13(16(18)19-2)17-14-10-6-7-11-15(14)20-12-8-4-5-9-12/h6-7,10-13,17H,3-5,8-9H2,1-2H3
InChIKeyMVRPGQUJPUZNDR-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-(2-cyclopentylsulfanylanilino)butanoate

methyl 2-(2-cyclopentylsulfanylanilino)butanoate (PubChem CID 115352915) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-(2-cyclopentylsulfanylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-cyclopentylsulfanylanilino)butanoate
PubChem CID115352915
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-(2-cyclopentylsulfanylanilino)butanoate
SMILESCCC(Nc1ccccc1SC1CCCC1)C(=O)OC
InChIInChI=1S/C16H23NO2S/c1-3-13(16(18)19-2)17-14-10-6-7-11-15(14)20-12-8-4-5-9-12/h6-7,10-13,17H,3-5,8-9H2,1-2H3
InChIKeyMVRPGQUJPUZNDR-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclopentylsulfanylanilino)butanoate?
The IUPAC name of methyl 2-(2-cyclopentylsulfanylanilino)butanoate (CID 115352915) is methyl 2-(2-cyclopentylsulfanylanilino)butanoate.
What is the SMILES notation for methyl 2-(2-cyclopentylsulfanylanilino)butanoate?
The canonical SMILES for methyl 2-(2-cyclopentylsulfanylanilino)butanoate is CCC(Nc1ccccc1SC1CCCC1)C(=O)OC.
What is the InChIKey of methyl 2-(2-cyclopentylsulfanylanilino)butanoate?
The InChIKey is MVRPGQUJPUZNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-13(16(18)19-2)17-14-10-6-7-11-15(14)20-12-8-4-5-9-12/h6-7,10-13,17H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-(2-cyclopentylsulfanylanilino)butanoate?
methyl 2-(2-cyclopentylsulfanylanilino)butanoate has a molecular weight of 293.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclopentylsulfanylanilino)butanoate is sourced from PubChem (CID 115352915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).