(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one

C6H12O5S — CID 91182637

IUPAC(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one
SMILESO=C([C@H](S)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h3-5,7-10,12H,1-2H2/t3-,4-,5-/m1/s1
InChIKeySTNORNIYBNENMR-UOWFLXDJSA-N
MW196.22 g/mol
LogP-2.44
Rot. Bonds5

About (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one

(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one (PubChem CID 91182637) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one.

Molecular Properties

Compound Name(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one
PubChem CID91182637
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one
SMILESO=C([C@H](S)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h3-5,7-10,12H,1-2H2/t3-,4-,5-/m1/s1
InChIKeySTNORNIYBNENMR-UOWFLXDJSA-N
XLogP-2.44
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
1-Deoxy-D-Xylo-Hex-3-Ulose
CID 118797265
DL-Xylo-3-hexulose
CID 439494
Sulfhydryl dextrose
CID 18647632
4-Thioglucose
CID 21145274
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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one?
The IUPAC name of (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one (CID 91182637) is (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one.
What is the SMILES notation for (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one?
The canonical SMILES for (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one is O=C([C@H](S)CO)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one?
The InChIKey is STNORNIYBNENMR-UOWFLXDJSA-N. The full InChI is InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h3-5,7-10,12H,1-2H2/t3-,4-,5-/m1/s1.
What are the key properties of (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one?
(2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one has a molecular weight of 196.22 g/mol, XLogP of -2.44, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-1,4,5,6-tetrahydroxy-2-sulfanylhexan-3-one is sourced from PubChem (CID 91182637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).