(1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione

C8H6F2O3S — CID 25007410

IUPAC(1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1SC(=O)[C@]2(F)[C@@H]3CC[C@@H](O3)[C@]12F
InChIInChI=1S/C8H6F2O3S/c9-7-3-1-2-4(13-3)8(7,10)6(12)14-5(7)11/h3-4H,1-2H2/t3-,4+,7+,8-
InChIKeyMEIZJAXDZHVOSU-ZBKCKJIOSA-N
MW220.20 g/mol
LogP0.76
Rot. Bonds

About (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 25007410) has the molecular formula C8H6F2O3S and a molecular weight of 220.20 g/mol. Its IUPAC name is (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID25007410
Molecular FormulaC8H6F2O3S
Molecular Weight220.20 g/mol
Exact Mass220.00
IUPAC Name(1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1SC(=O)[C@]2(F)[C@@H]3CC[C@@H](O3)[C@]12F
InChIInChI=1S/C8H6F2O3S/c9-7-3-1-2-4(13-3)8(7,10)6(12)14-5(7)11/h3-4H,1-2H2/t3-,4+,7+,8-
InChIKeyMEIZJAXDZHVOSU-ZBKCKJIOSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (CID 25007410) is (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1SC(=O)[C@]2(F)[C@@H]3CC[C@@H](O3)[C@]12F.
What is the InChIKey of (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MEIZJAXDZHVOSU-ZBKCKJIOSA-N. The full InChI is InChI=1S/C8H6F2O3S/c9-7-3-1-2-4(13-3)8(7,10)6(12)14-5(7)11/h3-4H,1-2H2/t3-,4+,7+,8-.
What are the key properties of (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 220.20 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-2,6-difluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 25007410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).