sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid

C7H13NaO7S2 — CID 173307114

IUPACsodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid
SMILESO=C(OC(=S)S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+]
InChIInChI=1S/C7H12O7S2.Na.H/c8-1-2(9)3(10)4(11)5(12)6(13)14-7(15)16;;/h2-5,8-12H,1H2,(H,15,16);;/q;+1;-1/t2-,3-,4+,5-;;/m1../s1
InChIKeyBYGPNCMLZUWCPX-ZBHRUSISSA-N
MW296.30 g/mol
LogP-5.70
Rot. Bonds5

About sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid

sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid (PubChem CID 173307114) has the molecular formula C7H13NaO7S2 and a molecular weight of 296.30 g/mol. Its IUPAC name is sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid.

Molecular Properties

Compound Namesodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid
PubChem CID173307114
Molecular FormulaC7H13NaO7S2
Molecular Weight296.30 g/mol
Exact Mass296.00
IUPAC Namesodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid
SMILESO=C(OC(=S)S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+]
InChIInChI=1S/C7H12O7S2.Na.H/c8-1-2(9)3(10)4(11)5(12)6(13)14-7(15)16;;/h2-5,8-12H,1H2,(H,15,16);;/q;+1;-1/t2-,3-,4+,5-;;/m1../s1
InChIKeyBYGPNCMLZUWCPX-ZBHRUSISSA-N
XLogP-5.70
TPSA127.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.30
LogP ≤ 5-5.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 141273076
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 87079086
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(E)-but-2-enoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 155146667
magnesium;hydride;λ2-stannane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 173075138

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid?
The IUPAC name of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid (CID 173307114) is sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid.
What is the SMILES notation for sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid?
The canonical SMILES for sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid is O=C(OC(=S)S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+].
What is the InChIKey of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid?
The InChIKey is BYGPNCMLZUWCPX-ZBHRUSISSA-N. The full InChI is InChI=1S/C7H12O7S2.Na.H/c8-1-2(9)3(10)4(11)5(12)6(13)14-7(15)16;;/h2-5,8-12H,1H2,(H,15,16);;/q;+1;-1/t2-,3-,4+,5-;;/m1../s1.
What are the key properties of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid?
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid has a molecular weight of 296.30 g/mol, XLogP of -5.70, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid is sourced from PubChem (CID 173307114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).