sodium 2-sulfanylethanesulfinate

C2H5NaO2S2 — CID 23542978

IUPACsodium 2-sulfanylethanesulfinate
SMILESO=S([O-])CCS.[Na+]
InChIInChI=1S/C2H6O2S2.Na/c3-6(4)2-1-5;/h5H,1-2H2,(H,3,4);/q;+1/p-1
InChIKeyOSVLGTJVPXFJBM-UHFFFAOYSA-M
MW148.18 g/mol
LogP-3.20
Rot. Bonds2

About sodium 2-sulfanylethanesulfinate

sodium 2-sulfanylethanesulfinate (PubChem CID 23542978) has the molecular formula C2H5NaO2S2 and a molecular weight of 148.18 g/mol. Its IUPAC name is sodium 2-sulfanylethanesulfinate.

Molecular Properties

Compound Namesodium 2-sulfanylethanesulfinate
PubChem CID23542978
Molecular FormulaC2H5NaO2S2
Molecular Weight148.18 g/mol
Exact Mass147.96
IUPAC Namesodium 2-sulfanylethanesulfinate
SMILESO=S([O-])CCS.[Na+]
InChIInChI=1S/C2H6O2S2.Na/c3-6(4)2-1-5;/h5H,1-2H2,(H,3,4);/q;+1/p-1
InChIKeyOSVLGTJVPXFJBM-UHFFFAOYSA-M
XLogP-3.20
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-3.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mesna
CID 23662354
Unithiol
CID 2724039
2-Mercaptoethanesulfonate
CID 4077
1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1)
CID 23672317
Sodium (ethanesulfonyl)sulfanide
CID 23677318
3-Mercapto-1-propanesulfonate
CID 3248129
Sodium Ethanesulfinate
CID 22986214
Mercaptopropane sulphonic acid-sodium salt
CID 23681647
Sodium mercaptoethanesulfonate
CID 23690786
Propylthiosulfonate sodium
CID 88470332
Sodium 3-mercapto-2-propanesulfonate
CID 172636280
Sodium (S)-2,3-dimercaptopropanesulphonate
CID 23666445

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylethanesulfinate?
The IUPAC name of sodium 2-sulfanylethanesulfinate (CID 23542978) is sodium 2-sulfanylethanesulfinate.
What is the SMILES notation for sodium 2-sulfanylethanesulfinate?
The canonical SMILES for sodium 2-sulfanylethanesulfinate is O=S([O-])CCS.[Na+].
What is the InChIKey of sodium 2-sulfanylethanesulfinate?
The InChIKey is OSVLGTJVPXFJBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O2S2.Na/c3-6(4)2-1-5;/h5H,1-2H2,(H,3,4);/q;+1/p-1.
What are the key properties of sodium 2-sulfanylethanesulfinate?
sodium 2-sulfanylethanesulfinate has a molecular weight of 148.18 g/mol, XLogP of -3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylethanesulfinate is sourced from PubChem (CID 23542978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).