(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one

C6H10O5S — CID 42627095

IUPAC(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
SMILESO=C1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyOMDZPENXRBTEIC-SQOUGZDYSA-N
MW194.21 g/mol
LogP-2.30
Rot. Bonds1

About (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one

(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one (PubChem CID 42627095) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
PubChem CID42627095
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
SMILESO=C1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyOMDZPENXRBTEIC-SQOUGZDYSA-N
XLogP-2.30
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one with MolForge

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Related Compounds

(2R,3S,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanethioic S-acid
CID 53809116
3,4,5-Trihydroxy-6-(hydroxymethyl)thian-2-one
CID 74829137
S-methyl 2,3,4,5,6-pentahydroxyhexanethioate
CID 89566396
3,4-Dihydroxy-6-methylthian-2-one
CID 130305836
S-methyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141123583
S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141127951
S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141165883
S-propan-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141188751
S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141247628
1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone
CID 150398728
(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
CID 159598536
(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
CID 44515515

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
The IUPAC name of (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one (CID 42627095) is (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
The canonical SMILES for (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one is O=C1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
The InChIKey is OMDZPENXRBTEIC-SQOUGZDYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one has a molecular weight of 194.21 g/mol, XLogP of -2.30, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one is sourced from PubChem (CID 42627095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).