3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]

C8H10S — CID 134975253

IUPAC3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]
SMILES[2H]C1([2H])SC12CC1C=CC2C1
InChIInChI=1S/C8H10S/c1-2-7-3-6(1)4-8(7)5-9-8/h1-2,6-7H,3-5H2/i5D2
InChIKeyHAZUIGFIYAUDLJ-BFWBPSQCSA-N
MW140.25 g/mol
LogP2.07
Rot. Bonds

About 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]

3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane] (PubChem CID 134975253) has the molecular formula C8H10S and a molecular weight of 140.25 g/mol. Its IUPAC name is 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane].

Molecular Properties

Compound Name3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]
PubChem CID134975253
Molecular FormulaC8H10S
Molecular Weight140.25 g/mol
Exact Mass140.06
IUPAC Name3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]
SMILES[2H]C1([2H])SC12CC1C=CC2C1
InChIInChI=1S/C8H10S/c1-2-7-3-6(1)4-8(7)5-9-8/h1-2,6-7H,3-5H2/i5D2
InChIKeyHAZUIGFIYAUDLJ-BFWBPSQCSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]?
The IUPAC name of 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane] (CID 134975253) is 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane].
What is the SMILES notation for 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]?
The canonical SMILES for 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane] is [2H]C1([2H])SC12CC1C=CC2C1.
What is the InChIKey of 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]?
The InChIKey is HAZUIGFIYAUDLJ-BFWBPSQCSA-N. The full InChI is InChI=1S/C8H10S/c1-2-7-3-6(1)4-8(7)5-9-8/h1-2,6-7H,3-5H2/i5D2.
What are the key properties of 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]?
3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane] has a molecular weight of 140.25 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane] is sourced from PubChem (CID 134975253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).