1,3-bis(2-sulfosulfanylethylamino)propane

C7H18N2O6S4 — CID 145453237

IUPAC1,3-bis(2-sulfosulfanylethylamino)propane
SMILESO=S(=O)(O)SCCNCCCNCCSS(=O)(=O)O
InChIInChI=1S/C7H18N2O6S4/c10-18(11,12)16-6-4-8-2-1-3-9-5-7-17-19(13,14)15/h8-9H,1-7H2,(H,10,11,12)(H,13,14,15)
InChIKeyWWQBADKNVWTOMO-UHFFFAOYSA-N
MW354.50 g/mol
LogP-0.37
Rot. Bonds12

About 1,3-bis(2-sulfosulfanylethylamino)propane

1,3-bis(2-sulfosulfanylethylamino)propane (PubChem CID 145453237) has the molecular formula C7H18N2O6S4 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1,3-bis(2-sulfosulfanylethylamino)propane.

Molecular Properties

Compound Name1,3-bis(2-sulfosulfanylethylamino)propane
PubChem CID145453237
Molecular FormulaC7H18N2O6S4
Molecular Weight354.50 g/mol
Exact Mass354.00
IUPAC Name1,3-bis(2-sulfosulfanylethylamino)propane
SMILESO=S(=O)(O)SCCNCCCNCCSS(=O)(=O)O
InChIInChI=1S/C7H18N2O6S4/c10-18(11,12)16-6-4-8-2-1-3-9-5-7-17-19(13,14)15/h8-9H,1-7H2,(H,10,11,12)(H,13,14,15)
InChIKeyWWQBADKNVWTOMO-UHFFFAOYSA-N
XLogP-0.37
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-sulfosulfanylethylamino)propane?
The IUPAC name of 1,3-bis(2-sulfosulfanylethylamino)propane (CID 145453237) is 1,3-bis(2-sulfosulfanylethylamino)propane.
What is the SMILES notation for 1,3-bis(2-sulfosulfanylethylamino)propane?
The canonical SMILES for 1,3-bis(2-sulfosulfanylethylamino)propane is O=S(=O)(O)SCCNCCCNCCSS(=O)(=O)O.
What is the InChIKey of 1,3-bis(2-sulfosulfanylethylamino)propane?
The InChIKey is WWQBADKNVWTOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O6S4/c10-18(11,12)16-6-4-8-2-1-3-9-5-7-17-19(13,14)15/h8-9H,1-7H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 1,3-bis(2-sulfosulfanylethylamino)propane?
1,3-bis(2-sulfosulfanylethylamino)propane has a molecular weight of 354.50 g/mol, XLogP of -0.37, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-sulfosulfanylethylamino)propane is sourced from PubChem (CID 145453237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).