(3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione

C11H10O2S — CID 134897714

IUPAC(3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione
SMILES[2H][C@@H]1c2ccccc2[C@H]([2H])[C@H]2OC(=S)O[C@H]21
InChIInChI=1S/C11H10O2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-4,9-10H,5-6H2/t9-,10+/i5D,6D/t5-,6+,9+,10-
InChIKeyDAIAXWMVOMTBJG-JMKJOLRFSA-N
MW208.28 g/mol
LogP1.85
Rot. Bonds

About (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione

(3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione (PubChem CID 134897714) has the molecular formula C11H10O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione.

Molecular Properties

Compound Name(3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione
PubChem CID134897714
Molecular FormulaC11H10O2S
Molecular Weight208.28 g/mol
Exact Mass208.05
IUPAC Name(3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione
SMILES[2H][C@@H]1c2ccccc2[C@H]([2H])[C@H]2OC(=S)O[C@H]21
InChIInChI=1S/C11H10O2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-4,9-10H,5-6H2/t9-,10+/i5D,6D/t5-,6+,9+,10-
InChIKeyDAIAXWMVOMTBJG-JMKJOLRFSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione?
The IUPAC name of (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione (CID 134897714) is (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione.
What is the SMILES notation for (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione?
The canonical SMILES for (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione is [2H][C@@H]1c2ccccc2[C@H]([2H])[C@H]2OC(=S)O[C@H]21.
What is the InChIKey of (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione?
The InChIKey is DAIAXWMVOMTBJG-JMKJOLRFSA-N. The full InChI is InChI=1S/C11H10O2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-4,9-10H,5-6H2/t9-,10+/i5D,6D/t5-,6+,9+,10-.
What are the key properties of (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione?
(3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione has a molecular weight of 208.28 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9S,9aR)-4,9-dideuterio-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole-2-thione is sourced from PubChem (CID 134897714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).