(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione

C4H4O5S — CID 94865791

IUPAC(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
SMILESO=C1OC(=O)[C@@H](O)S[C@H]1O
InChIInChI=1S/C4H4O5S/c5-1-3(7)10-4(8)2(6)9-1/h3-4,7-8H/t3-,4+
InChIKeyMVYFGMKFMLZGGH-ZXZARUISSA-N
MW164.14 g/mol
LogP-1.56
Rot. Bonds

About (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione

(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione (PubChem CID 94865791) has the molecular formula C4H4O5S and a molecular weight of 164.14 g/mol. Its IUPAC name is (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione.

Molecular Properties

Compound Name(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
PubChem CID94865791
Molecular FormulaC4H4O5S
Molecular Weight164.14 g/mol
Exact Mass163.98
IUPAC Name(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
SMILESO=C1OC(=O)[C@@H](O)S[C@H]1O
InChIInChI=1S/C4H4O5S/c5-1-3(7)10-4(8)2(6)9-1/h3-4,7-8H/t3-,4+
InChIKeyMVYFGMKFMLZGGH-ZXZARUISSA-N
XLogP-1.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
The IUPAC name of (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione (CID 94865791) is (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione.
What is the SMILES notation for (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
The canonical SMILES for (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione is O=C1OC(=O)[C@@H](O)S[C@H]1O.
What is the InChIKey of (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
The InChIKey is MVYFGMKFMLZGGH-ZXZARUISSA-N. The full InChI is InChI=1S/C4H4O5S/c5-1-3(7)10-4(8)2(6)9-1/h3-4,7-8H/t3-,4+.
What are the key properties of (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione has a molecular weight of 164.14 g/mol, XLogP of -1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione is sourced from PubChem (CID 94865791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).