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

C5H12O6S6 — CID 70686855

IUPAC2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(S)CSSCC(S)S(=O)(=O)O
InChIInChI=1S/C5H12O6S6/c6-16(7,8)3-4(12)1-14-15-2-5(13)17(9,10)11/h4-5,12-13H,1-3H2,(H,6,7,8)(H,9,10,11)
InChIKeyDTOFWAYNEZSATC-UHFFFAOYSA-N
MW360.55 g/mol
LogP0.70
Rot. Bonds8

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

2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid (PubChem CID 70686855) has the molecular formula C5H12O6S6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid
PubChem CID70686855
Molecular FormulaC5H12O6S6
Molecular Weight360.55 g/mol
Exact Mass359.90
IUPAC Name2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(S)CSSCC(S)S(=O)(=O)O
InChIInChI=1S/C5H12O6S6/c6-16(7,8)3-4(12)1-14-15-2-5(13)17(9,10)11/h4-5,12-13H,1-3H2,(H,6,7,8)(H,9,10,11)
InChIKeyDTOFWAYNEZSATC-UHFFFAOYSA-N
XLogP0.70
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 50.70
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-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid?
The IUPAC name of 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid (CID 70686855) is 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid is O=S(=O)(O)CC(S)CSSCC(S)S(=O)(=O)O.
What is the InChIKey of 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid?
The InChIKey is DTOFWAYNEZSATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S6/c6-16(7,8)3-4(12)1-14-15-2-5(13)17(9,10)11/h4-5,12-13H,1-3H2,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid?
2-sulfanyl-3-[(2-sulfanyl-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid has a molecular weight of 360.55 g/mol, XLogP of 0.70, 8 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-2-sulfoethyl)disulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 70686855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).