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

C8H16O6S — CID 141247628

IUPACS-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6S/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyYZFNYZCDYYRSSB-MVIOUDGNSA-N
MW240.28 g/mol
LogP-2.30
Rot. Bonds6

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

S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (PubChem CID 141247628) has the molecular formula C8H16O6S and a molecular weight of 240.28 g/mol. Its IUPAC name is S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
PubChem CID141247628
Molecular FormulaC8H16O6S
Molecular Weight240.28 g/mol
Exact Mass240.07
IUPAC NameS-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6S/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyYZFNYZCDYYRSSB-MVIOUDGNSA-N
XLogP-2.30
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-2.30
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

Thiodigalactose
CID 53787289
2-S-ethyl-2-thio-d-glucose
CID 129653074
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
CID 42627095
(4S,5R,6R)-2,4,5,6,7-pentahydroxy-1-methylsulfinylheptan-3-one
CID 53747321
6-S-acetyl-6-thiogalactose
CID 129669299
Propan-2-yl 1-thio-beta-D-glucopyranosiduronic acid
CID 11847537
S-methyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylsulfanylhexanethioate
CID 53724850
S-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 53787288
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid
CID 54478981
6-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
CID 58990949
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
CID 68942583
3,4,5-Trihydroxy-6-(hydroxymethyl)thian-2-one
CID 74829137

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The IUPAC name of S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (CID 141247628) is S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.
What is the SMILES notation for S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The canonical SMILES for S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is CCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The InChIKey is YZFNYZCDYYRSSB-MVIOUDGNSA-N. The full InChI is InChI=1S/C8H16O6S/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1.
What are the key properties of S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate has a molecular weight of 240.28 g/mol, XLogP of -2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is sourced from PubChem (CID 141247628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).