S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate

C6H11NO2S3 — CID 20750780

IUPACS-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate
SMILESCC(=O)SCNSCSC(C)=O
InChIInChI=1S/C6H11NO2S3/c1-5(8)10-3-7-12-4-11-6(2)9/h7H,3-4H2,1-2H3
InChIKeyFRHVFOTXZPKEGJ-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.70
Rot. Bonds5

About S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate

S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate (PubChem CID 20750780) has the molecular formula C6H11NO2S3 and a molecular weight of 225.36 g/mol. Its IUPAC name is S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate
PubChem CID20750780
Molecular FormulaC6H11NO2S3
Molecular Weight225.36 g/mol
Exact Mass225.00
IUPAC NameS-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate
SMILESCC(=O)SCNSCSC(C)=O
InChIInChI=1S/C6H11NO2S3/c1-5(8)10-3-7-12-4-11-6(2)9/h7H,3-4H2,1-2H3
InChIKeyFRHVFOTXZPKEGJ-UHFFFAOYSA-N
XLogP1.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate?
The IUPAC name of S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate (CID 20750780) is S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate.
What is the SMILES notation for S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate?
The canonical SMILES for S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate is CC(=O)SCNSCSC(C)=O.
What is the InChIKey of S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate?
The InChIKey is FRHVFOTXZPKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S3/c1-5(8)10-3-7-12-4-11-6(2)9/h7H,3-4H2,1-2H3.
What are the key properties of S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate?
S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate has a molecular weight of 225.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate is sourced from PubChem (CID 20750780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).