sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate

C6H11NaO6S — CID 18647631

IUPACsodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESO=C([S-])[C@H](O)[C@@H](O)[C@H](O)[C@H](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/t2-,3-,4+,5-;/m1./s1
InChIKeyMYWRUZADNZVHBJ-JJKGCWMISA-M
MW234.20 g/mol
LogP-6.50
Rot. Bonds5

About sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate

sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (PubChem CID 18647631) has the molecular formula C6H11NaO6S and a molecular weight of 234.20 g/mol. Its IUPAC name is sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.

Molecular Properties

Compound Namesodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
PubChem CID18647631
Molecular FormulaC6H11NaO6S
Molecular Weight234.20 g/mol
Exact Mass234.02
IUPAC Namesodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESO=C([S-])[C@H](O)[C@@H](O)[C@H](O)[C@H](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/t2-,3-,4+,5-;/m1./s1
InChIKeyMYWRUZADNZVHBJ-JJKGCWMISA-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 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The IUPAC name of sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (CID 18647631) is sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.
What is the SMILES notation for sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The canonical SMILES for sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is O=C([S-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+].
What is the InChIKey of sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The InChIKey is MYWRUZADNZVHBJ-JJKGCWMISA-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/t2-,3-,4+,5-;/m1./s1.
What are the key properties of sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
sodium (2R,3S,4R,5R)-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 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is sourced from PubChem (CID 18647631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).