(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one

C6H10O5S — CID 89253142

IUPAC(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one
SMILESO=C1OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1S
InChIInChI=1S/C6H10O5S/c7-2-1-11-6(10)5(12)4(9)3(2)8/h2-5,7-9,12H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyLRPMAAFMUGKFOG-SQOUGZDYSA-N
MW194.21 g/mol
LogP-2.08
Rot. Bonds

About (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one

(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one (PubChem CID 89253142) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one
PubChem CID89253142
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one
SMILESO=C1OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1S
InChIInChI=1S/C6H10O5S/c7-2-1-11-6(10)5(12)4(9)3(2)8/h2-5,7-9,12H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyLRPMAAFMUGKFOG-SQOUGZDYSA-N
XLogP-2.08
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
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,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one (CID 89253142) is (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one is O=C1OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1S.
What is the InChIKey of (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one?
The InChIKey is LRPMAAFMUGKFOG-SQOUGZDYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-2-1-11-6(10)5(12)4(9)3(2)8/h2-5,7-9,12H,1H2/t2-,3-,4+,5-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one?
(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one has a molecular weight of 194.21 g/mol, XLogP of -2.08, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one is sourced from PubChem (CID 89253142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).