(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione

C11H22O2SSi2 — CID 12996447

IUPAC(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione
SMILESC[Si](C)(C)[C@@H]1[C@@H]2OC(=S)O[C@@H]2[C@H]1[Si](C)(C)C
InChIInChI=1S/C11H22O2SSi2/c1-15(2,3)9-7-8(13-11(14)12-7)10(9)16(4,5)6/h7-10H,1-6H3/t7-,8+,9-,10-/m1/s1
InChIKeyCDXVTCTZZJGIRD-UTINFBMNSA-N
MW274.53 g/mol
LogP3.49
Rot. Bonds2

About (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione

(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione (PubChem CID 12996447) has the molecular formula C11H22O2SSi2 and a molecular weight of 274.53 g/mol. Its IUPAC name is (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione.

Molecular Properties

Compound Name(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione
PubChem CID12996447
Molecular FormulaC11H22O2SSi2
Molecular Weight274.53 g/mol
Exact Mass274.09
IUPAC Name(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione
SMILESC[Si](C)(C)[C@@H]1[C@@H]2OC(=S)O[C@@H]2[C@H]1[Si](C)(C)C
InChIInChI=1S/C11H22O2SSi2/c1-15(2,3)9-7-8(13-11(14)12-7)10(9)16(4,5)6/h7-10H,1-6H3/t7-,8+,9-,10-/m1/s1
InChIKeyCDXVTCTZZJGIRD-UTINFBMNSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione?
The IUPAC name of (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione (CID 12996447) is (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione.
What is the SMILES notation for (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione?
The canonical SMILES for (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione is C[Si](C)(C)[C@@H]1[C@@H]2OC(=S)O[C@@H]2[C@H]1[Si](C)(C)C.
What is the InChIKey of (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione?
The InChIKey is CDXVTCTZZJGIRD-UTINFBMNSA-N. The full InChI is InChI=1S/C11H22O2SSi2/c1-15(2,3)9-7-8(13-11(14)12-7)10(9)16(4,5)6/h7-10H,1-6H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione?
(1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione has a molecular weight of 274.53 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R)-6,7-bis(trimethylsilyl)-2,4-dioxabicyclo[3.2.0]heptane-3-thione is sourced from PubChem (CID 12996447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).