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

C3H7NaO3S3 — CID 2724039

IUPACsodium 2,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(S)CS.[Na+]
InChIInChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1
InChIKeyFGGPAWQCCGEWTJ-UHFFFAOYSA-M
MW210.28 g/mol
LogP-3.24
Rot. Bonds3

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

sodium 2,3-bis(sulfanyl)propane-1-sulfonate (PubChem CID 2724039) has the molecular formula C3H7NaO3S3 and a molecular weight of 210.28 g/mol. Its IUPAC name is sodium 2,3-bis(sulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-bis(sulfanyl)propane-1-sulfonate
PubChem CID2724039
Molecular FormulaC3H7NaO3S3
Molecular Weight210.28 g/mol
Exact Mass209.95
IUPAC Namesodium 2,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(S)CS.[Na+]
InChIInChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1
InChIKeyFGGPAWQCCGEWTJ-UHFFFAOYSA-M
XLogP-3.24
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

azanium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 3018766
3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
CID 158611465
2,3-bis(sulfanyl)butane-1,4-disulfonate
CID 22922961
2,3-bis(sulfanyl)propyl 2,3-bis(sulfanyl)propane-1-sulfonate
CID 137350235
disodium;propane-1,2-disulfonate
CID 23131501
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
CID 175397530
sodium;1,2-bis(sulfanyl)ethanesulfonic acid;hydride
CID 174385432
sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
CID 176908289
sodium;ethanesulfonate;hydrate
CID 23680479
sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate
CID 175044931
lithium 2-fluoro-3-hydroxypropane-1-sulfonate
CID 172749283
sodium 2,3,6-trifluorohexane-1-sulfonate
CID 134207601

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis(sulfanyl)propane-1-sulfonate?
The IUPAC name of sodium 2,3-bis(sulfanyl)propane-1-sulfonate (CID 2724039) is sodium 2,3-bis(sulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium 2,3-bis(sulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium 2,3-bis(sulfanyl)propane-1-sulfonate is O=S(=O)([O-])CC(S)CS.[Na+].
What is the InChIKey of sodium 2,3-bis(sulfanyl)propane-1-sulfonate?
The InChIKey is FGGPAWQCCGEWTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 2,3-bis(sulfanyl)propane-1-sulfonate?
sodium 2,3-bis(sulfanyl)propane-1-sulfonate has a molecular weight of 210.28 g/mol, XLogP of -3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-bis(sulfanyl)propane-1-sulfonate is sourced from PubChem (CID 2724039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).