2,3-bis(sulfanyl)butane-1,4-disulfonate

C4H8O6S4-2 — CID 22922961

IUPAC2,3-bis(sulfanyl)butane-1,4-disulfonate
SMILESO=S(=O)([O-])CC(S)C(S)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O6S4/c5-13(6,7)1-3(11)4(12)2-14(8,9)10/h3-4,11-12H,1-2H2,(H,5,6,7)(H,8,9,10)/p-2
InChIKeyIZXJZVCUTQATIP-UHFFFAOYSA-L
MW280.37 g/mol
LogP-1.33
Rot. Bonds5

About 2,3-bis(sulfanyl)butane-1,4-disulfonate

2,3-bis(sulfanyl)butane-1,4-disulfonate (PubChem CID 22922961) has the molecular formula C4H8O6S4-2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)butane-1,4-disulfonate.

Molecular Properties

Compound Name2,3-bis(sulfanyl)butane-1,4-disulfonate
PubChem CID22922961
Molecular FormulaC4H8O6S4-2
Molecular Weight280.37 g/mol
Exact Mass279.92
IUPAC Name2,3-bis(sulfanyl)butane-1,4-disulfonate
SMILESO=S(=O)([O-])CC(S)C(S)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O6S4/c5-13(6,7)1-3(11)4(12)2-14(8,9)10/h3-4,11-12H,1-2H2,(H,5,6,7)(H,8,9,10)/p-2
InChIKeyIZXJZVCUTQATIP-UHFFFAOYSA-L
XLogP-1.33
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 2724039
azanium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 3018766
disodium;propane-1,2-disulfonate
CID 23131501
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
CID 175397530
lithium 2-fluoro-3-hydroxypropane-1-sulfonate
CID 172749283
2-methylbut-3-yne-1-sulfonate
CID 19042311
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
dilithium;ethane-1,2-disulfonate
CID 87246309
potassium 2,3,4,5-tetrafluoropentane-1-sulfonate
CID 134207342
potassium 1-sulfanylethanesulfonate
CID 87974378
sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
CID 176908289
cesium;chromium(3+);disulfate
CID 14228611

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)butane-1,4-disulfonate?
The IUPAC name of 2,3-bis(sulfanyl)butane-1,4-disulfonate (CID 22922961) is 2,3-bis(sulfanyl)butane-1,4-disulfonate.
What is the SMILES notation for 2,3-bis(sulfanyl)butane-1,4-disulfonate?
The canonical SMILES for 2,3-bis(sulfanyl)butane-1,4-disulfonate is O=S(=O)([O-])CC(S)C(S)CS(=O)(=O)[O-].
What is the InChIKey of 2,3-bis(sulfanyl)butane-1,4-disulfonate?
The InChIKey is IZXJZVCUTQATIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H10O6S4/c5-13(6,7)1-3(11)4(12)2-14(8,9)10/h3-4,11-12H,1-2H2,(H,5,6,7)(H,8,9,10)/p-2.
What are the key properties of 2,3-bis(sulfanyl)butane-1,4-disulfonate?
2,3-bis(sulfanyl)butane-1,4-disulfonate has a molecular weight of 280.37 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)butane-1,4-disulfonate is sourced from PubChem (CID 22922961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).