sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate

C8H16NNaO3S3 — CID 23662353

IUPACsodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate
SMILESCC(=O)NCCSSCCCCS(=O)[O-].[Na+]
InChIInChI=1S/C8H17NO3S3.Na/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12;/h2-7H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyFKHLBAOXRDYSRQ-UHFFFAOYSA-M
MW293.41 g/mol
LogP-1.83
Rot. Bonds9

About sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate

sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate (PubChem CID 23662353) has the molecular formula C8H16NNaO3S3 and a molecular weight of 293.41 g/mol. Its IUPAC name is sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate.

Molecular Properties

Compound Namesodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate
PubChem CID23662353
Molecular FormulaC8H16NNaO3S3
Molecular Weight293.41 g/mol
Exact Mass293.02
IUPAC Namesodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate
SMILESCC(=O)NCCSSCCCCS(=O)[O-].[Na+]
InChIInChI=1S/C8H17NO3S3.Na/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12;/h2-7H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyFKHLBAOXRDYSRQ-UHFFFAOYSA-M
XLogP-1.83
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate?
The IUPAC name of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate (CID 23662353) is sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate.
What is the SMILES notation for sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate?
The canonical SMILES for sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate is CC(=O)NCCSSCCCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate?
The InChIKey is FKHLBAOXRDYSRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S3.Na/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12;/h2-7H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate?
sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate has a molecular weight of 293.41 g/mol, XLogP of -1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate is sourced from PubChem (CID 23662353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).