S-(2-acetamidoethyl) (213C)ethanethioate

C6H11NO2S — CID 46188004

IUPACS-(2-acetamidoethyl) (213C)ethanethioate
SMILESCC(=O)NCCSC([13CH3])=O
InChIInChI=1S/C6H11NO2S/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)/i2+1
InChIKeyUZLRPNHVKXCOHS-VQEHIDDOSA-N
MW162.22 g/mol
LogP0.40
Rot. Bonds3

About S-(2-acetamidoethyl) (213C)ethanethioate

S-(2-acetamidoethyl) (213C)ethanethioate (PubChem CID 46188004) has the molecular formula C6H11NO2S and a molecular weight of 162.22 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (213C)ethanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (213C)ethanethioate
PubChem CID46188004
Molecular FormulaC6H11NO2S
Molecular Weight162.22 g/mol
Exact Mass162.05
IUPAC NameS-(2-acetamidoethyl) (213C)ethanethioate
SMILESCC(=O)NCCSC([13CH3])=O
InChIInChI=1S/C6H11NO2S/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)/i2+1
InChIKeyUZLRPNHVKXCOHS-VQEHIDDOSA-N
XLogP0.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(methylamino)ethyl] ethanethioate
CID 23093471
potassium 2-acetamidoethylsulfanylmethanedithioate
CID 23682911
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
CID 22253947
N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]acetamide
CID 87109583
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
S-(2-benzamidoethyl) ethanethioate
CID 24975049
N-[2-[3-(2-acetamidoethylimino)butan-2-ylideneamino]ethyl]acetamide
CID 15723054
N-(3-acetamidopropyl)acetamide
CID 5147555
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (213C)ethanethioate?
The IUPAC name of S-(2-acetamidoethyl) (213C)ethanethioate (CID 46188004) is S-(2-acetamidoethyl) (213C)ethanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (213C)ethanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (213C)ethanethioate is CC(=O)NCCSC([13CH3])=O.
What is the InChIKey of S-(2-acetamidoethyl) (213C)ethanethioate?
The InChIKey is UZLRPNHVKXCOHS-VQEHIDDOSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)/i2+1.
What are the key properties of S-(2-acetamidoethyl) (213C)ethanethioate?
S-(2-acetamidoethyl) (213C)ethanethioate has a molecular weight of 162.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (213C)ethanethioate is sourced from PubChem (CID 46188004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).