pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid

C23H56O21S — CID 158007450

IUPACpentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid
SMILESCCC(=O)S.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/5C4H10O4.C3H6OS/c5*5-1-3(7)4(8)2-6;1-2-3(4)5/h5*3-8H,1-2H2;2H2,1H3,(H,4,5)/t5*3-,4+;
InChIKeyFELVDNHFAFDEDT-AYNSAMJBSA-N
MW700.75 g/mol
LogP-10.68
Rot. Bonds16

About pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid

pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid (PubChem CID 158007450) has the molecular formula C23H56O21S and a molecular weight of 700.75 g/mol. Its IUPAC name is pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid.

Molecular Properties

Compound Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid
PubChem CID158007450
Molecular FormulaC23H56O21S
Molecular Weight700.75 g/mol
Exact Mass700.30
IUPAC Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid
SMILESCCC(=O)S.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/5C4H10O4.C3H6OS/c5*5-1-3(7)4(8)2-6;1-2-3(4)5/h5*3-8H,1-2H2;2H2,1H3,(H,4,5)/t5*3-,4+;
InChIKeyFELVDNHFAFDEDT-AYNSAMJBSA-N
XLogP-10.68
TPSA421.67 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.75
LogP ≤ 5-10.68
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

propanethioic S-acid
CID 87087684
butane;butane-1,2,3,4-tetrol
CID 155273073
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
ethanol;3,4,5-trihydroxypentanoic acid
CID 87968346
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
2-hydroxyethanethioic S-acid;propane-1,2,3-triol
CID 126740843
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
(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
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492

Frequently Asked Questions

What is the IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid?
The IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid (CID 158007450) is pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid.
What is the SMILES notation for pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid?
The canonical SMILES for pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid is CCC(=O)S.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid?
The InChIKey is FELVDNHFAFDEDT-AYNSAMJBSA-N. The full InChI is InChI=1S/5C4H10O4.C3H6OS/c5*5-1-3(7)4(8)2-6;1-2-3(4)5/h5*3-8H,1-2H2;2H2,1H3,(H,4,5)/t5*3-,4+;.
What are the key properties of pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid?
pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid has a molecular weight of 700.75 g/mol, XLogP of -10.68, 16 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((2S,3R)-butane-1,2,3,4-tetrol);propanethioic S-acid is sourced from PubChem (CID 158007450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).