S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate

C12H13NO3S — CID 20540317

IUPACS-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate
SMILESCC(=O)NC(=O)Cc1ccccc1SC(C)=O
InChIInChI=1S/C12H13NO3S/c1-8(14)13-12(16)7-10-5-3-4-6-11(10)17-9(2)15/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyJLSGVHRDROCINU-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.53
Rot. Bonds3

About S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate

S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate (PubChem CID 20540317) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate
PubChem CID20540317
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameS-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate
SMILESCC(=O)NC(=O)Cc1ccccc1SC(C)=O
InChIInChI=1S/C12H13NO3S/c1-8(14)13-12(16)7-10-5-3-4-6-11(10)17-9(2)15/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyJLSGVHRDROCINU-UHFFFAOYSA-N
XLogP1.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
N-acetyl-2-benzhydrylsulfanylacetamide
CID 23347852
2-(2-methylsulfanylphenyl)-N-propylacetamide
CID 110485576
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
CID 145293797
S-(3-chloro-2-methylphenyl) ethanethioate
CID 91657674
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
2-(2-acetamidophenyl)-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]acetamide
CID 144928481
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate
CID 132595182
N-(1-hydroxybutan-2-yl)-2-(2-methylsulfanylphenyl)acetamide
CID 110466057

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate?
The IUPAC name of S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate (CID 20540317) is S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate.
What is the SMILES notation for S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate?
The canonical SMILES for S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate is CC(=O)NC(=O)Cc1ccccc1SC(C)=O.
What is the InChIKey of S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate?
The InChIKey is JLSGVHRDROCINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(14)13-12(16)7-10-5-3-4-6-11(10)17-9(2)15/h3-6H,7H2,1-2H3,(H,13,14,16).
What are the key properties of S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate?
S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate has a molecular weight of 251.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-acetamido-2-oxoethyl)phenyl] ethanethioate is sourced from PubChem (CID 20540317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).