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

C7H14O6S — CID 141123583

IUPACS-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H14O6S/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-6,8-12H,2H2,1H3/t3-,4-,5+,6-/m1/s1
InChIKeyFZHDGDRIJIQUFL-ARQDHWQXSA-N
MW226.25 g/mol
LogP-2.69
Rot. Bonds5

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

S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (PubChem CID 141123583) has the molecular formula C7H14O6S and a molecular weight of 226.25 g/mol. Its IUPAC name is S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.

Molecular Properties

Compound NameS-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
PubChem CID141123583
Molecular FormulaC7H14O6S
Molecular Weight226.25 g/mol
Exact Mass226.05
IUPAC NameS-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H14O6S/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-6,8-12H,2H2,1H3/t3-,4-,5+,6-/m1/s1
InChIKeyFZHDGDRIJIQUFL-ARQDHWQXSA-N
XLogP-2.69
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sodium thiogluconate
CID 18647631
Sulfhydryl dextrose
CID 18647632
Thiodigalactose
CID 53787289
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
CID 42627095
6-S-acetyl-6-thiogalactose
CID 129669299
4-Thiocyanogalactose
CID 129669426
Mesylglucose
CID 129705290
(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 135080892
Sodium 2,3,4,5,6-pentahydroxyhexanethioate
CID 19990726
2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 19990727
(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methylsulfanyloxyhexanal
CID 21158835
S-methyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylsulfanylhexanethioate
CID 53724850

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The IUPAC name of S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (CID 141123583) is S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.
What is the SMILES notation for S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The canonical SMILES for S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is CSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The InChIKey is FZHDGDRIJIQUFL-ARQDHWQXSA-N. The full InChI is InChI=1S/C7H14O6S/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-6,8-12H,2H2,1H3/t3-,4-,5+,6-/m1/s1.
What are the key properties of S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate has a molecular weight of 226.25 g/mol, XLogP of -2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is sourced from PubChem (CID 141123583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).