(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C7H10O3S — CID 166892197

IUPAC(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)O[C@H]2CC3CC2C1C3
InChIInChI=1S/C7H10O3S/c8-11(9)7-3-4-1-5(7)6(2-4)10-11/h4-7H,1-3H2/t4?,5?,6-,7?/m0/s1
InChIKeyISRJCHUZYQKIDH-NDTYDCLXSA-N
MW174.22 g/mol
LogP0.51
Rot. Bonds

About (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 166892197) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID166892197
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)O[C@H]2CC3CC2C1C3
InChIInChI=1S/C7H10O3S/c8-11(9)7-3-4-1-5(7)6(2-4)10-11/h4-7H,1-3H2/t4?,5?,6-,7?/m0/s1
InChIKeyISRJCHUZYQKIDH-NDTYDCLXSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 166892197) is (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is O=S1(=O)O[C@H]2CC3CC2C1C3.
What is the InChIKey of (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is ISRJCHUZYQKIDH-NDTYDCLXSA-N. The full InChI is InChI=1S/C7H10O3S/c8-11(9)7-3-4-1-5(7)6(2-4)10-11/h4-7H,1-3H2/t4?,5?,6-,7?/m0/s1.
What are the key properties of (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 174.22 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 166892197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).