2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid

C6H14O6S6 — CID 3082733

IUPAC2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(S)CSSCC(S)CS(=O)(=O)O
InChIInChI=1S/C6H14O6S6/c7-17(8,9)3-5(13)1-15-16-2-6(14)4-18(10,11)12/h5-6,13-14H,1-4H2,(H,7,8,9)(H,10,11,12)
InChIKeyNJGFGARUAPDZEY-UHFFFAOYSA-N
MW374.57 g/mol
LogP0.74
Rot. Bonds9

About 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid

2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid (PubChem CID 3082733) has the molecular formula C6H14O6S6 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid
PubChem CID3082733
Molecular FormulaC6H14O6S6
Molecular Weight374.57 g/mol
Exact Mass373.91
IUPAC Name2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(S)CSSCC(S)CS(=O)(=O)O
InChIInChI=1S/C6H14O6S6/c7-17(8,9)3-5(13)1-15-16-2-6(14)4-18(10,11)12/h5-6,13-14H,1-4H2,(H,7,8,9)(H,10,11,12)
InChIKeyNJGFGARUAPDZEY-UHFFFAOYSA-N
XLogP0.74
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 50.74
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid?
The IUPAC name of 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid (CID 3082733) is 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid is O=S(=O)(O)CC(S)CSSCC(S)CS(=O)(=O)O.
What is the InChIKey of 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid?
The InChIKey is NJGFGARUAPDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S6/c7-17(8,9)3-5(13)1-15-16-2-6(14)4-18(10,11)12/h5-6,13-14H,1-4H2,(H,7,8,9)(H,10,11,12).
What are the key properties of 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid?
2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid has a molecular weight of 374.57 g/mol, XLogP of 0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3-[(2-sulfanyl-3-sulfopropyl)disulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 3082733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).