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

C8H7FO3S — CID 25007409

IUPAC(1S,2R,6S,7R)-2-fluoro-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@H]12
InChIInChI=1S/C8H7FO3S/c9-8-4-2-1-3(12-4)5(8)6(10)13-7(8)11/h3-5H,1-2H2/t3-,4+,5-,8+/m1/s1
InChIKeyRVGFDUKAROVJGC-JYXYDAPFSA-N
MW202.21 g/mol
LogP0.67
Rot. Bonds

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

(1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 25007409) has the molecular formula C8H7FO3S and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID25007409
Molecular FormulaC8H7FO3S
Molecular Weight202.21 g/mol
Exact Mass202.01
IUPAC Name(1S,2R,6S,7R)-2-fluoro-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@H]12
InChIInChI=1S/C8H7FO3S/c9-8-4-2-1-3(12-4)5(8)6(10)13-7(8)11/h3-5H,1-2H2/t3-,4+,5-,8+/m1/s1
InChIKeyRVGFDUKAROVJGC-JYXYDAPFSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.67
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,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (CID 25007409) is (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-2-fluoro-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@H]12.
What is the InChIKey of (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RVGFDUKAROVJGC-JYXYDAPFSA-N. The full InChI is InChI=1S/C8H7FO3S/c9-8-4-2-1-3(12-4)5(8)6(10)13-7(8)11/h3-5H,1-2H2/t3-,4+,5-,8+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 202.21 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-2-fluoro-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 25007409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).