[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate

C12H15NO4S — CID 126709602

IUPAC[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
SMILESC[C@@H](OC(=O)SCCN)OC(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-9(17-12(15)18-8-7-13)16-11(14)10-5-3-2-4-6-10/h2-6,9H,7-8,13H2,1H3/t9-/m1/s1
InChIKeyWMZPAFBYFASHPX-SECBINFHSA-N
MW269.32 g/mol
LogP2.02
Rot. Bonds5

About [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate

[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate (PubChem CID 126709602) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
PubChem CID126709602
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
SMILESC[C@@H](OC(=O)SCCN)OC(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-9(17-12(15)18-8-7-13)16-11(14)10-5-3-2-4-6-10/h2-6,9H,7-8,13H2,1H3/t9-/m1/s1
InChIKeyWMZPAFBYFASHPX-SECBINFHSA-N
XLogP2.02
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
1-phenylmethoxyethyl benzoate
CID 147024135
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
1-ethylsulfanylethyl benzoate
CID 132576408
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
CID 66864521
1-aminopropyl benzoate;copper
CID 70588917
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
CID 71228216
1-phenylethyl benzoate
CID 174857426
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate?
The IUPAC name of [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate (CID 126709602) is [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate.
What is the SMILES notation for [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate?
The canonical SMILES for [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate is C[C@@H](OC(=O)SCCN)OC(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate?
The InChIKey is WMZPAFBYFASHPX-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(17-12(15)18-8-7-13)16-11(14)10-5-3-2-4-6-10/h2-6,9H,7-8,13H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate?
[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate has a molecular weight of 269.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate is sourced from PubChem (CID 126709602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).