(1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate

C12H15NO3S — CID 4964058

IUPAC(1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OC(C)C(N)=O
InChIInChI=1S/C12H15NO3S/c1-8-5-3-4-6-10(8)17-7-11(14)16-9(2)12(13)15/h3-6,9H,7H2,1-2H3,(H2,13,15)
InChIKeyDGDUHEVODCGIHG-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.50
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate

(1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate (PubChem CID 4964058) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate
PubChem CID4964058
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OC(C)C(N)=O
InChIInChI=1S/C12H15NO3S/c1-8-5-3-4-6-10(8)17-7-11(14)16-9(2)12(13)15/h3-6,9H,7H2,1-2H3,(H2,13,15)
InChIKeyDGDUHEVODCGIHG-UHFFFAOYSA-N
XLogP1.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate (CID 4964058) is (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is DGDUHEVODCGIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-5-3-4-6-10(8)17-7-11(14)16-9(2)12(13)15/h3-6,9H,7H2,1-2H3,(H2,13,15).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate?
(1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 253.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 4964058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).