[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate

C18H19NO3S — CID 101400149

IUPAC[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate
SMILESCC(=O)O[C@H](Sc1ccc(C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13-8-10-16(11-9-13)23-18(22-14(2)20)17(21)19-12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,19,21)/t18-/m1/s1
InChIKeyFVGXTDNYAMYZRE-GOSISDBHSA-N
MW329.42 g/mol
LogP3.29
Rot. Bonds6

About [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate

[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate (PubChem CID 101400149) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate
PubChem CID101400149
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate
SMILESCC(=O)O[C@H](Sc1ccc(C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13-8-10-16(11-9-13)23-18(22-14(2)20)17(21)19-12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,19,21)/t18-/m1/s1
InChIKeyFVGXTDNYAMYZRE-GOSISDBHSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate?
The IUPAC name of [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate (CID 101400149) is [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate.
What is the SMILES notation for [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate?
The canonical SMILES for [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate is CC(=O)O[C@H](Sc1ccc(C)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate?
The InChIKey is FVGXTDNYAMYZRE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-8-10-16(11-9-13)23-18(22-14(2)20)17(21)19-12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,19,21)/t18-/m1/s1.
What are the key properties of [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate?
[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate has a molecular weight of 329.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate is sourced from PubChem (CID 101400149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).