disodium;3-sulfanylpropanoic acid;carbonate

C4H6Na2O5S — CID 174941385

IUPACdisodium;3-sulfanylpropanoic acid;carbonate
SMILESO=C(O)CCS.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C3H6O2S.CH2O3.2Na/c4-3(5)1-2-6;2-1(3)4;;/h6H,1-2H2,(H,4,5);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyNDMFUDDJKSHUKH-UHFFFAOYSA-L
MW212.13 g/mol
LogP-8.05
Rot. Bonds2

About disodium;3-sulfanylpropanoic acid;carbonate

disodium;3-sulfanylpropanoic acid;carbonate (PubChem CID 174941385) has the molecular formula C4H6Na2O5S and a molecular weight of 212.13 g/mol. Its IUPAC name is disodium;3-sulfanylpropanoic acid;carbonate.

Molecular Properties

Compound Namedisodium;3-sulfanylpropanoic acid;carbonate
PubChem CID174941385
Molecular FormulaC4H6Na2O5S
Molecular Weight212.13 g/mol
Exact Mass211.97
IUPAC Namedisodium;3-sulfanylpropanoic acid;carbonate
SMILESO=C(O)CCS.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C3H6O2S.CH2O3.2Na/c4-3(5)1-2-6;2-1(3)4;;/h6H,1-2H2,(H,4,5);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyNDMFUDDJKSHUKH-UHFFFAOYSA-L
XLogP-8.05
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.13
LogP ≤ 5-8.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of disodium;3-sulfanylpropanoic acid;carbonate?
The IUPAC name of disodium;3-sulfanylpropanoic acid;carbonate (CID 174941385) is disodium;3-sulfanylpropanoic acid;carbonate.
What is the SMILES notation for disodium;3-sulfanylpropanoic acid;carbonate?
The canonical SMILES for disodium;3-sulfanylpropanoic acid;carbonate is O=C(O)CCS.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-sulfanylpropanoic acid;carbonate?
The InChIKey is NDMFUDDJKSHUKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O2S.CH2O3.2Na/c4-3(5)1-2-6;2-1(3)4;;/h6H,1-2H2,(H,4,5);(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of disodium;3-sulfanylpropanoic acid;carbonate?
disodium;3-sulfanylpropanoic acid;carbonate has a molecular weight of 212.13 g/mol, XLogP of -8.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-sulfanylpropanoic acid;carbonate is sourced from PubChem (CID 174941385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).