S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide

C6H13BrN2O2S — CID 45260695

IUPACS-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide
SMILESBr.CC(=O)NCCSC(=O)CN
InChIInChI=1S/C6H12N2O2S.BrH/c1-5(9)8-2-3-11-6(10)4-7;/h2-4,7H2,1H3,(H,8,9);1H
InChIKeyNSAPQIUKLHAFJP-UHFFFAOYSA-N
MW257.15 g/mol
LogP-0.08
Rot. Bonds4

About S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide

S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide (PubChem CID 45260695) has the molecular formula C6H13BrN2O2S and a molecular weight of 257.15 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide
PubChem CID45260695
Molecular FormulaC6H13BrN2O2S
Molecular Weight257.15 g/mol
Exact Mass255.99
IUPAC NameS-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide
SMILESBr.CC(=O)NCCSC(=O)CN
InChIInChI=1S/C6H12N2O2S.BrH/c1-5(9)8-2-3-11-6(10)4-7;/h2-4,7H2,1H3,(H,8,9);1H
InChIKeyNSAPQIUKLHAFJP-UHFFFAOYSA-N
XLogP-0.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-methylsulfanylethyl)acetamide
CID 2245987
Ethanethioic acid, S-(2-(acetylamino)ethyl) ester
CID 14997
N-Acetylthioglycine S-ethyl ester
CID 15553243
Propionic acid, thio-, S-2-(2-aminoacetamido)ethyl ester, hydrobromide
CID 24843809
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,N'-(thiodi-2,1-ethanediyl)diacetamide
CID 2053712
S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide
CID 18631475
Acetic acid, thio-, S-2-(2-aminopropionamido)ethyl ester, hydrobromide
CID 57215
Acetic acid, thio-, S-2-(3-aminopropionamido)ethyl ester, hydrobromide
CID 59806
Glycine, thio-, S-2-acetamidoethyl ester, hydrobromide
CID 59814

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide?
The IUPAC name of S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide (CID 45260695) is S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide.
What is the SMILES notation for S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide?
The canonical SMILES for S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide is Br.CC(=O)NCCSC(=O)CN.
What is the InChIKey of S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide?
The InChIKey is NSAPQIUKLHAFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S.BrH/c1-5(9)8-2-3-11-6(10)4-7;/h2-4,7H2,1H3,(H,8,9);1H.
What are the key properties of S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide?
S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide has a molecular weight of 257.15 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-aminoethanethioate;hydrobromide is sourced from PubChem (CID 45260695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).