(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one

C6H9F3O4S — CID 54174706

IUPAC(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one
SMILESO=C(C(O)C(F)(F)F)[C@@H](O)[C@@H](O)CS
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)5(13)4(12)3(11)2(10)1-14/h2-3,5,10-11,13-14H,1H2/t2-,3-,5?/m0/s1
InChIKeyOXLQLXVSUVJIJH-YCZCMMEYSA-N
MW234.19 g/mol
LogP-0.87
Rot. Bonds4

About (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one

(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one (PubChem CID 54174706) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one
PubChem CID54174706
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one
SMILESO=C(C(O)C(F)(F)F)[C@@H](O)[C@@H](O)CS
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)5(13)4(12)3(11)2(10)1-14/h2-3,5,10-11,13-14H,1H2/t2-,3-,5?/m0/s1
InChIKeyOXLQLXVSUVJIJH-YCZCMMEYSA-N
XLogP-0.87
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one?
The IUPAC name of (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one (CID 54174706) is (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one.
What is the SMILES notation for (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one?
The canonical SMILES for (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one is O=C(C(O)C(F)(F)F)[C@@H](O)[C@@H](O)CS.
What is the InChIKey of (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one?
The InChIKey is OXLQLXVSUVJIJH-YCZCMMEYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c7-6(8,9)5(13)4(12)3(11)2(10)1-14/h2-3,5,10-11,13-14H,1H2/t2-,3-,5?/m0/s1.
What are the key properties of (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one?
(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one has a molecular weight of 234.19 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one is sourced from PubChem (CID 54174706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).