sodium 4-sulfanylbutane-1-sulfinate

C4H9NaO2S2 — CID 23722646

IUPACsodium 4-sulfanylbutane-1-sulfinate
SMILESO=S([O-])CCCCS.[Na+]
InChIInChI=1S/C4H10O2S2.Na/c5-8(6)4-2-1-3-7;/h7H,1-4H2,(H,5,6);/q;+1/p-1
InChIKeyPLIIOLKQMNRCQC-UHFFFAOYSA-M
MW176.24 g/mol
LogP-2.42
Rot. Bonds4

About sodium 4-sulfanylbutane-1-sulfinate

sodium 4-sulfanylbutane-1-sulfinate (PubChem CID 23722646) has the molecular formula C4H9NaO2S2 and a molecular weight of 176.24 g/mol. Its IUPAC name is sodium 4-sulfanylbutane-1-sulfinate.

Molecular Properties

Compound Namesodium 4-sulfanylbutane-1-sulfinate
PubChem CID23722646
Molecular FormulaC4H9NaO2S2
Molecular Weight176.24 g/mol
Exact Mass175.99
IUPAC Namesodium 4-sulfanylbutane-1-sulfinate
SMILESO=S([O-])CCCCS.[Na+]
InChIInChI=1S/C4H10O2S2.Na/c5-8(6)4-2-1-3-7;/h7H,1-4H2,(H,5,6);/q;+1/p-1
InChIKeyPLIIOLKQMNRCQC-UHFFFAOYSA-M
XLogP-2.42
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-sulfanylbutane-1-sulfinate?
The IUPAC name of sodium 4-sulfanylbutane-1-sulfinate (CID 23722646) is sodium 4-sulfanylbutane-1-sulfinate.
What is the SMILES notation for sodium 4-sulfanylbutane-1-sulfinate?
The canonical SMILES for sodium 4-sulfanylbutane-1-sulfinate is O=S([O-])CCCCS.[Na+].
What is the InChIKey of sodium 4-sulfanylbutane-1-sulfinate?
The InChIKey is PLIIOLKQMNRCQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O2S2.Na/c5-8(6)4-2-1-3-7;/h7H,1-4H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium 4-sulfanylbutane-1-sulfinate?
sodium 4-sulfanylbutane-1-sulfinate has a molecular weight of 176.24 g/mol, XLogP of -2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-sulfanylbutane-1-sulfinate is sourced from PubChem (CID 23722646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).