sodium 2,3,4,5,6-pentahydroxyhexanethioate

C6H11NaO6S — CID 19990726

IUPACsodium 2,3,4,5,6-pentahydroxyhexanethioate
SMILESO=C([S-])C(O)C(O)C(O)C(O)CO.[Na+]
InChIInChI=1S/C6H12O6S.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
InChIKeyMYWRUZADNZVHBJ-UHFFFAOYSA-M
MW234.20 g/mol
LogP-6.50
Rot. Bonds5

About sodium 2,3,4,5,6-pentahydroxyhexanethioate

sodium 2,3,4,5,6-pentahydroxyhexanethioate (PubChem CID 19990726) has the molecular formula C6H11NaO6S and a molecular weight of 234.20 g/mol. Its IUPAC name is sodium 2,3,4,5,6-pentahydroxyhexanethioate.

Molecular Properties

Compound Namesodium 2,3,4,5,6-pentahydroxyhexanethioate
PubChem CID19990726
Molecular FormulaC6H11NaO6S
Molecular Weight234.20 g/mol
Exact Mass234.02
IUPAC Namesodium 2,3,4,5,6-pentahydroxyhexanethioate
SMILESO=C([S-])C(O)C(O)C(O)C(O)CO.[Na+]
InChIInChI=1S/C6H12O6S.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
InChIKeyMYWRUZADNZVHBJ-UHFFFAOYSA-M
XLogP-6.50
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-6.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5,6-pentahydroxyhexanethioate?
The IUPAC name of sodium 2,3,4,5,6-pentahydroxyhexanethioate (CID 19990726) is sodium 2,3,4,5,6-pentahydroxyhexanethioate.
What is the SMILES notation for sodium 2,3,4,5,6-pentahydroxyhexanethioate?
The canonical SMILES for sodium 2,3,4,5,6-pentahydroxyhexanethioate is O=C([S-])C(O)C(O)C(O)C(O)CO.[Na+].
What is the InChIKey of sodium 2,3,4,5,6-pentahydroxyhexanethioate?
The InChIKey is MYWRUZADNZVHBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O6S.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5,6-pentahydroxyhexanethioate?
sodium 2,3,4,5,6-pentahydroxyhexanethioate has a molecular weight of 234.20 g/mol, XLogP of -6.50, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5,6-pentahydroxyhexanethioate is sourced from PubChem (CID 19990726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).