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

C6H12O4S — CID 54056242

IUPAC(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one
SMILESCC(O)[C@@H](O)C(=O)[C@@H](O)CS
InChIInChI=1S/C6H12O4S/c1-3(7)5(9)6(10)4(8)2-11/h3-5,7-9,11H,2H2,1H3/t3?,4-,5+/m0/s1
InChIKeyLWLSANWLFMSXBT-ROTTUQNMSA-N
MW180.22 g/mol
LogP-1.41
Rot. Bonds4

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

(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one (PubChem CID 54056242) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one.

Molecular Properties

Compound Name(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one
PubChem CID54056242
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one
SMILESCC(O)[C@@H](O)C(=O)[C@@H](O)CS
InChIInChI=1S/C6H12O4S/c1-3(7)5(9)6(10)4(8)2-11/h3-5,7-9,11H,2H2,1H3/t3?,4-,5+/m0/s1
InChIKeyLWLSANWLFMSXBT-ROTTUQNMSA-N
XLogP-1.41
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1,1,1-trifluoro-2,4,5-trihydroxy-6-sulfanylhexan-3-one
CID 54174706
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
(2R,4R)-1,2,4-trihydroxy-5-sulfanylpentan-3-one
CID 53995372
(2S,4S)-1,2,4-trihydroxy-5-sulfanylpentan-3-one
CID 53995373
CID 54323859
CID 54323859
(2R)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442234
(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442235

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one?
The IUPAC name of (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one (CID 54056242) is (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one.
What is the SMILES notation for (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one?
The canonical SMILES for (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one is CC(O)[C@@H](O)C(=O)[C@@H](O)CS.
What is the InChIKey of (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one?
The InChIKey is LWLSANWLFMSXBT-ROTTUQNMSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3(7)5(9)6(10)4(8)2-11/h3-5,7-9,11H,2H2,1H3/t3?,4-,5+/m0/s1.
What are the key properties of (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one?
(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one has a molecular weight of 180.22 g/mol, XLogP of -1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one is sourced from PubChem (CID 54056242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).