(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene

C8H6OS — CID 11137339

IUPAC(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene
SMILESC1=C[C@H]2O[C@@H]1c1cscc12
InChIInChI=1S/C8H6OS/c1-2-8-6-4-10-3-5(6)7(1)9-8/h1-4,7-8H/t7-,8+
InChIKeyRDOBMVJRLDXUAZ-OCAPTIKFSA-N
MW150.20 g/mol
LogP2.43
Rot. Bonds

About (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene

(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene (PubChem CID 11137339) has the molecular formula C8H6OS and a molecular weight of 150.20 g/mol. Its IUPAC name is (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene.

Molecular Properties

Compound Name(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene
PubChem CID11137339
Molecular FormulaC8H6OS
Molecular Weight150.20 g/mol
Exact Mass150.01
IUPAC Name(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene
SMILESC1=C[C@H]2O[C@@H]1c1cscc12
InChIInChI=1S/C8H6OS/c1-2-8-6-4-10-3-5(6)7(1)9-8/h1-4,7-8H/t7-,8+
InChIKeyRDOBMVJRLDXUAZ-OCAPTIKFSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene?
The IUPAC name of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene (CID 11137339) is (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene.
What is the SMILES notation for (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene?
The canonical SMILES for (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene is C1=C[C@H]2O[C@@H]1c1cscc12.
What is the InChIKey of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene?
The InChIKey is RDOBMVJRLDXUAZ-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H6OS/c1-2-8-6-4-10-3-5(6)7(1)9-8/h1-4,7-8H/t7-,8+.
What are the key properties of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene?
(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene has a molecular weight of 150.20 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]deca-2,5,8-triene is sourced from PubChem (CID 11137339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).