4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid

C8H17NO3S3 — CID 29533

IUPAC4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid
SMILESCC(=O)NCCSSCCCCS(=O)O
InChIInChI=1S/C8H17NO3S3/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12/h2-7H2,1H3,(H,9,10)(H,11,12)
InChIKeyJCUYXXOJSIVLAB-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.51
Rot. Bonds9

About 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid

4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid (PubChem CID 29533) has the molecular formula C8H17NO3S3 and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid.

Molecular Properties

Compound Name4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid
PubChem CID29533
Molecular FormulaC8H17NO3S3
Molecular Weight271.43 g/mol
Exact Mass271.04
IUPAC Name4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid
SMILESCC(=O)NCCSSCCCCS(=O)O
InChIInChI=1S/C8H17NO3S3/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12/h2-7H2,1H3,(H,9,10)(H,11,12)
InChIKeyJCUYXXOJSIVLAB-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid 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 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid?
The IUPAC name of 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid (CID 29533) is 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid.
What is the SMILES notation for 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid?
The canonical SMILES for 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid is CC(=O)NCCSSCCCCS(=O)O.
What is the InChIKey of 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid?
The InChIKey is JCUYXXOJSIVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S3/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12/h2-7H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid?
4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid has a molecular weight of 271.43 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid is sourced from PubChem (CID 29533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).