(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione

C6H10O5S — CID 90904448

IUPAC(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione
SMILESO=C(C(=O)[C@@H](O)CO)[C@H](O)CS
InChIInChI=1S/C6H10O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-4,7-9,12H,1-2H2/t3-,4+/m0/s1
InChIKeyQLGFXWVORGZLCI-IUYQGCFVSA-N
MW194.21 g/mol
LogP-2.23
Rot. Bonds5

About (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione

(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione (PubChem CID 90904448) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione
PubChem CID90904448
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione
SMILESO=C(C(=O)[C@@H](O)CO)[C@H](O)CS
InChIInChI=1S/C6H10O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-4,7-9,12H,1-2H2/t3-,4+/m0/s1
InChIKeyQLGFXWVORGZLCI-IUYQGCFVSA-N
XLogP-2.23
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Thioglucose
CID 88527
L-xylo-3-hexulose
CID 18392540
5-Thio-d-mannose
CID 20847505
Arabino-3-hexulose
CID 53650133
D-Glucose, 5-thio-
CID 1841
DL-Xylo-3-hexulose
CID 439494
CID 53679479
CID 53679479
(2R,4R,5R)-2,4,5,6-Tetrahydroxy-1-sulfanylhexan-3-one
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
CID 53679483
(2S,4R)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679484

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione?
The IUPAC name of (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione (CID 90904448) is (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione.
What is the SMILES notation for (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione?
The canonical SMILES for (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione is O=C(C(=O)[C@@H](O)CO)[C@H](O)CS.
What is the InChIKey of (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione?
The InChIKey is QLGFXWVORGZLCI-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H10O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-4,7-9,12H,1-2H2/t3-,4+/m0/s1.
What are the key properties of (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione?
(2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione has a molecular weight of 194.21 g/mol, XLogP of -2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1,2,5-trihydroxy-6-sulfanylhexane-3,4-dione is sourced from PubChem (CID 90904448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).