sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate

C7H17N2NaO3S3 — CID 23705165

IUPACsodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate
SMILESNCCSCC(CS(=O)(=O)[O-])SCCN.[Na+]
InChIInChI=1S/C7H18N2O3S3.Na/c8-1-3-13-5-7(14-4-2-9)6-15(10,11)12;/h7H,1-6,8-9H2,(H,10,11,12);/q;+1/p-1
InChIKeyIWGDGFJHLNMAJN-UHFFFAOYSA-M
MW296.42 g/mol
LogP-3.71
Rot. Bonds9

About sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate

sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate (PubChem CID 23705165) has the molecular formula C7H17N2NaO3S3 and a molecular weight of 296.42 g/mol. Its IUPAC name is sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate
PubChem CID23705165
Molecular FormulaC7H17N2NaO3S3
Molecular Weight296.42 g/mol
Exact Mass296.03
IUPAC Namesodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate
SMILESNCCSCC(CS(=O)(=O)[O-])SCCN.[Na+]
InChIInChI=1S/C7H18N2O3S3.Na/c8-1-3-13-5-7(14-4-2-9)6-15(10,11)12;/h7H,1-6,8-9H2,(H,10,11,12);/q;+1/p-1
InChIKeyIWGDGFJHLNMAJN-UHFFFAOYSA-M
XLogP-3.71
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 5-3.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate?
The IUPAC name of sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate (CID 23705165) is sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate is NCCSCC(CS(=O)(=O)[O-])SCCN.[Na+].
What is the InChIKey of sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate?
The InChIKey is IWGDGFJHLNMAJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N2O3S3.Na/c8-1-3-13-5-7(14-4-2-9)6-15(10,11)12;/h7H,1-6,8-9H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate?
sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate has a molecular weight of 296.42 g/mol, XLogP of -3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-bis(2-aminoethylsulfanyl)propane-1-sulfonate is sourced from PubChem (CID 23705165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).