butyl 2-(4-methylsulfanylanilino)acetate

C13H19NO2S — CID 54917733

IUPACbutyl 2-(4-methylsulfanylanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-3-4-9-16-13(15)10-14-11-5-7-12(17-2)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyXDZZOMGSXRYGCO-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.16
Rot. Bonds7

About butyl 2-(4-methylsulfanylanilino)acetate

butyl 2-(4-methylsulfanylanilino)acetate (PubChem CID 54917733) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is butyl 2-(4-methylsulfanylanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(4-methylsulfanylanilino)acetate
PubChem CID54917733
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namebutyl 2-(4-methylsulfanylanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-3-4-9-16-13(15)10-14-11-5-7-12(17-2)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyXDZZOMGSXRYGCO-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4-propan-2-yloxyanilino)acetate
CID 60822958
pentyl 2-(4-methylanilino)acetate
CID 61303910
butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
heptyl 2-anilinoacetate
CID 61302862
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
propyl 2-(4-hydroxyanilino)acetate
CID 22630351
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
2-propoxyethyl 2-(4-methylanilino)acetate
CID 63685417

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-methylsulfanylanilino)acetate?
The IUPAC name of butyl 2-(4-methylsulfanylanilino)acetate (CID 54917733) is butyl 2-(4-methylsulfanylanilino)acetate.
What is the SMILES notation for butyl 2-(4-methylsulfanylanilino)acetate?
The canonical SMILES for butyl 2-(4-methylsulfanylanilino)acetate is CCCCOC(=O)CNc1ccc(SC)cc1.
What is the InChIKey of butyl 2-(4-methylsulfanylanilino)acetate?
The InChIKey is XDZZOMGSXRYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-9-16-13(15)10-14-11-5-7-12(17-2)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 2-(4-methylsulfanylanilino)acetate?
butyl 2-(4-methylsulfanylanilino)acetate has a molecular weight of 253.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-methylsulfanylanilino)acetate is sourced from PubChem (CID 54917733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).