butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C13H17NO3S — CID 35718930

IUPACbutyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCCCCOC(=O)c1ccccc1SCC(N)=O
InChIInChI=1S/C13H17NO3S/c1-2-3-8-17-13(16)10-6-4-5-7-11(10)18-9-12(14)15/h4-7H,2-3,8-9H2,1H3,(H2,14,15)
InChIKeyGFOKWFRZVUPHFK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.22
Rot. Bonds7

About butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 35718930) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Namebutyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID35718930
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namebutyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCCCCOC(=O)c1ccccc1SCC(N)=O
InChIInChI=1S/C13H17NO3S/c1-2-3-8-17-13(16)10-6-4-5-7-11(10)18-9-12(14)15/h4-7H,2-3,8-9H2,1H3,(H2,14,15)
InChIKeyGFOKWFRZVUPHFK-UHFFFAOYSA-N
XLogP2.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.22
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-propanoylsulfanylbenzoate
CID 101020594
dibutyl benzene-1,2-dicarboxylate
CID 69108201
[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443130
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-methoxyperoxysulfanylbenzoate
CID 22900379
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 35718930) is butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CCCCOC(=O)c1ccccc1SCC(N)=O.
What is the InChIKey of butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is GFOKWFRZVUPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-3-8-17-13(16)10-6-4-5-7-11(10)18-9-12(14)15/h4-7H,2-3,8-9H2,1H3,(H2,14,15).
What are the key properties of butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 267.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 35718930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).