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

C6H12O5S — CID 88741429

IUPAC(3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one
SMILESO=C(CS)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3,5-8,10-12H,1-2H2/t3-,5-,6-/m0/s1
InChIKeyRVAKYIUSWKPUNP-FUTKDDECSA-N
MW196.22 g/mol
LogP-2.44
Rot. Bonds5

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

(3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one (PubChem CID 88741429) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one
PubChem CID88741429
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one
SMILESO=C(CS)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3,5-8,10-12H,1-2H2/t3-,5-,6-/m0/s1
InChIKeyRVAKYIUSWKPUNP-FUTKDDECSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one?
The IUPAC name of (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one (CID 88741429) is (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one.
What is the SMILES notation for (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one?
The canonical SMILES for (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one is O=C(CS)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one?
The InChIKey is RVAKYIUSWKPUNP-FUTKDDECSA-N. The full InChI is InChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3,5-8,10-12H,1-2H2/t3-,5-,6-/m0/s1.
What are the key properties of (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one?
(3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-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 (3R,4S,5S)-3,4,5,6-tetrahydroxy-1-sulfanylhexan-2-one is sourced from PubChem (CID 88741429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).