S-(2-acetamidoethyl) ethanethioate

C6H11NO2S — CID 14997

IUPACS-(2-acetamidoethyl) ethanethioate
SMILESCC(=O)NCCSC(C)=O
InChIInChI=1S/C6H11NO2S/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)
InChIKeyUZLRPNHVKXCOHS-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.40
Rot. Bonds3

About S-(2-acetamidoethyl) ethanethioate

S-(2-acetamidoethyl) ethanethioate (PubChem CID 14997) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-(2-acetamidoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) ethanethioate
PubChem CID14997
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-(2-acetamidoethyl) ethanethioate
SMILESCC(=O)NCCSC(C)=O
InChIInChI=1S/C6H11NO2S/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)
InChIKeyUZLRPNHVKXCOHS-UHFFFAOYSA-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 ≤ 500161.23
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

Acetylcysteamine
CID 14484
1,4-Tetrahydrothiazine-3-one
CID 88402
N-(2-methylsulfanylethyl)acetamide
CID 2245987
N-Acetylthioglycine S-ethyl ester
CID 15553243
N-(2-(Acetylsulfanyl)ethyl)-2-aminoethanimidic acid--hydrogen bromide (1/1)
CID 57211
N-glycyl-S-acetylcys-teamine
CID 57212
S-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyl] ethanethioate
CID 126660
N-{2-[(2-Acetamidoethyl)sulfanyl]ethyl}acetamide
CID 2053712
2-methylthio-N-methylacetamide
CID 13553138
Glycine, thio-, S-2-acetamidoethyl ester, hydrobromide
CID 59814
N-Carbamoylmethyl-2-isopropylsulfanyl-acetamide
CID 2729293
Dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide
CID 118713946

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) ethanethioate?
The IUPAC name of S-(2-acetamidoethyl) ethanethioate (CID 14997) is S-(2-acetamidoethyl) ethanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) ethanethioate?
The canonical SMILES for S-(2-acetamidoethyl) ethanethioate is CC(=O)NCCSC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) ethanethioate?
The InChIKey is UZLRPNHVKXCOHS-UHFFFAOYSA-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).
What are the key properties of S-(2-acetamidoethyl) ethanethioate?
S-(2-acetamidoethyl) ethanethioate has a molecular weight of 161.23 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) ethanethioate is sourced from PubChem (CID 14997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).