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

C9H18O7S — CID 141165883

IUPACS-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCC(O)CSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O7S/c1-4(11)3-17-9(16)8(15)7(14)6(13)5(12)2-10/h4-8,10-15H,2-3H2,1H3/t4?,5-,6-,7+,8-/m1/s1
InChIKeyQTRFGYKNOFIGBD-PXUUIUOKSA-N
MW270.30 g/mol
LogP-2.94
Rot. Bonds7

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

S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (PubChem CID 141165883) has the molecular formula C9H18O7S and a molecular weight of 270.30 g/mol. Its IUPAC name is S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.

Molecular Properties

Compound NameS-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
PubChem CID141165883
Molecular FormulaC9H18O7S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC NameS-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCC(O)CSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O7S/c1-4(11)3-17-9(16)8(15)7(14)6(13)5(12)2-10/h4-8,10-15H,2-3H2,1H3/t4?,5-,6-,7+,8-/m1/s1
InChIKeyQTRFGYKNOFIGBD-PXUUIUOKSA-N
XLogP-2.94
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.30
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate with MolForge

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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-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The IUPAC name of S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (CID 141165883) is S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.
What is the SMILES notation for S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The canonical SMILES for S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is CC(O)CSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The InChIKey is QTRFGYKNOFIGBD-PXUUIUOKSA-N. The full InChI is InChI=1S/C9H18O7S/c1-4(11)3-17-9(16)8(15)7(14)6(13)5(12)2-10/h4-8,10-15H,2-3H2,1H3/t4?,5-,6-,7+,8-/m1/s1.
What are the key properties of S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate has a molecular weight of 270.30 g/mol, XLogP of -2.94, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is sourced from PubChem (CID 141165883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).