(1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide

C9H6Cl6O3S — CID 101386107

IUPAC(1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
SMILES[2H]C1([2H])OS(=O)OC([2H])([2H])[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?/i1D2,2D2
InChIKeyRDYMFSUJUZBWLH-VIFKECMOSA-N
MW410.95 g/mol
LogP3.69
Rot. Bonds

About (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide

(1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide (PubChem CID 101386107) has the molecular formula C9H6Cl6O3S and a molecular weight of 410.95 g/mol. Its IUPAC name is (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
PubChem CID101386107
Molecular FormulaC9H6Cl6O3S
Molecular Weight410.95 g/mol
Exact Mass407.84
IUPAC Name(1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
SMILES[2H]C1([2H])OS(=O)OC([2H])([2H])[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?/i1D2,2D2
InChIKeyRDYMFSUJUZBWLH-VIFKECMOSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
The IUPAC name of (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide (CID 101386107) is (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide.
What is the SMILES notation for (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
The canonical SMILES for (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide is [2H]C1([2H])OS(=O)OC([2H])([2H])[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
The InChIKey is RDYMFSUJUZBWLH-VIFKECMOSA-N. The full InChI is InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?/i1D2,2D2.
What are the key properties of (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
(1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide has a molecular weight of 410.95 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-1,9,10,11,12,12-hexachloro-3,3,7,7-tetradeuterio-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide is sourced from PubChem (CID 101386107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).