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

C6H10O5S — CID 44515515

IUPAC(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
SMILESO=C1[C@@H](O)C(O)S[C@@H](CO)[C@H]1O
InChIInChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5+,6?/m0/s1
InChIKeyLEUHDCPJVPPPNW-SBMGLQHCSA-N
MW194.21 g/mol
LogP-2.30
Rot. Bonds1

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

(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one (PubChem CID 44515515) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one.

Molecular Properties

Compound Name(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
PubChem CID44515515
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
SMILESO=C1[C@@H](O)C(O)S[C@@H](CO)[C@H]1O
InChIInChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5+,6?/m0/s1
InChIKeyLEUHDCPJVPPPNW-SBMGLQHCSA-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

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Related Compounds

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CID 53679480
(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679481
(2S,4R,5S)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679482
(2R,4S,5R)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
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(2S,4R)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679484
CID 54323859
CID 54323859
6-Thiofructose
CID 88405362
(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione
CID 90904448
(2S,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one
CID 90928208
(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one
CID 91182637
1,3,4,5-Tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one
CID 89252467

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one?
The IUPAC name of (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one (CID 44515515) is (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one.
What is the SMILES notation for (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one?
The canonical SMILES for (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one is O=C1[C@@H](O)C(O)S[C@@H](CO)[C@H]1O.
What is the InChIKey of (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one?
The InChIKey is LEUHDCPJVPPPNW-SBMGLQHCSA-N. The full InChI is InChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5+,6?/m0/s1.
What are the key properties of (3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one?
(3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-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,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one is sourced from PubChem (CID 44515515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).