alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)

C6H12NaO5S — CID 131882251

IUPAC—
SMILESOC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O.[Na]
InChIInChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6-;/m1./s1
InChIKeyBHHKGFGJKMSQDZ-WYRLRVFGSA-N
MW219.21 g/mol
LogP-2.66
Rot. Bonds1

About alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)

alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1) (PubChem CID 131882251) has the molecular formula C6H12NaO5S and a molecular weight of 219.21 g/mol.

Molecular Properties

Compound Namealpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)
PubChem CID131882251
Molecular FormulaC6H12NaO5S
Molecular Weight219.21 g/mol
Exact Mass219.03
IUPAC Name—
SMILESOC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O.[Na]
InChIInChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6-;/m1./s1
InChIKeyBHHKGFGJKMSQDZ-WYRLRVFGSA-N
XLogP-2.66
TPSA90.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1) with MolForge

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614
gold;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 88799890
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol
CID 59184393
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 118356528
(2R,3S,4R,5R)-5-amino-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 130967285
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439

Frequently Asked Questions

What is the IUPAC name of alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)?
The IUPAC name of alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1) (CID 131882251) is not available.
What is the SMILES notation for alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)?
The canonical SMILES for alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1) is OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O.[Na].
What is the InChIKey of alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)?
The InChIKey is BHHKGFGJKMSQDZ-WYRLRVFGSA-N. The full InChI is InChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6-;/m1./s1.
What are the key properties of alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)?
alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1) has a molecular weight of 219.21 g/mol, XLogP of -2.66, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1) is sourced from PubChem (CID 131882251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).