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

C8H16NNaO4S3 — CID 134896553

IUPACsodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate
SMILESCC(=O)NCCSSCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H17NO4S3.Na/c1-8(10)9-4-6-15-14-5-2-3-7-16(11,12)13;/h2-7H2,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeySFHFROJGEQMQNB-UHFFFAOYSA-M
MW309.41 g/mol
LogP-2.17
Rot. Bonds9

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

sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate (PubChem CID 134896553) has the molecular formula C8H16NNaO4S3 and a molecular weight of 309.41 g/mol. Its IUPAC name is sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate
PubChem CID134896553
Molecular FormulaC8H16NNaO4S3
Molecular Weight309.41 g/mol
Exact Mass309.01
IUPAC Namesodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate
SMILESCC(=O)NCCSSCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H17NO4S3.Na/c1-8(10)9-4-6-15-14-5-2-3-7-16(11,12)13;/h2-7H2,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeySFHFROJGEQMQNB-UHFFFAOYSA-M
XLogP-2.17
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Acamprosate
CID 71158
Acamprosate Calcium
CID 155434
N-Acetyltaurine
CID 159864
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
Sodium 4-(2-acetamidoethyldithio)butanesulfinate
CID 23662353
3-Acetamidopropane-1-sulfonate
CID 3636249
4-(2-Acetamidoethyldithio)butanesulfinate
CID 29533
2-Acetamidoethane-1-sulfonic acid--magnesium (2/1)
CID 165362673
N-propanoyltaurine
CID 172407762
Pentanedithiosulfonic acid bis-S-(2-acetylamino-ethyl) ester
CID 44383995

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate?
The IUPAC name of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate (CID 134896553) is sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate.
What is the SMILES notation for sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate?
The canonical SMILES for sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate is CC(=O)NCCSSCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate?
The InChIKey is SFHFROJGEQMQNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S3.Na/c1-8(10)9-4-6-15-14-5-2-3-7-16(11,12)13;/h2-7H2,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate?
sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate has a molecular weight of 309.41 g/mol, XLogP of -2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate is sourced from PubChem (CID 134896553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).