[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate

C12H19BO3S — CID 59076519

IUPAC[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate
SMILES[2H]B([3H])CSO[C@@H]1CC(C)=C[C@H](C=C)[C@H]1OC(C)=O
InChIInChI=1S/C12H19BO3S/c1-4-10-5-8(2)6-11(16-17-7-13)12(10)15-9(3)14/h4-5,10-12H,1,6-7,13H2,2-3H3/t10-,11+,12+/m0/s1/i13TD
InChIKeyURABNWSELUCWCW-IGZXTPKZSA-N
MW257.17 g/mol
LogP1.69
Rot. Bonds6

About [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate

[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 59076519) has the molecular formula C12H19BO3S and a molecular weight of 257.17 g/mol. Its IUPAC name is [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID59076519
Molecular FormulaC12H19BO3S
Molecular Weight257.17 g/mol
Exact Mass257.13
IUPAC Name[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate
SMILES[2H]B([3H])CSO[C@@H]1CC(C)=C[C@H](C=C)[C@H]1OC(C)=O
InChIInChI=1S/C12H19BO3S/c1-4-10-5-8(2)6-11(16-17-7-13)12(10)15-9(3)14/h4-5,10-12H,1,6-7,13H2,2-3H3/t10-,11+,12+/m0/s1/i13TD
InChIKeyURABNWSELUCWCW-IGZXTPKZSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate (CID 59076519) is [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate is [2H]B([3H])CSO[C@@H]1CC(C)=C[C@H](C=C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is URABNWSELUCWCW-IGZXTPKZSA-N. The full InChI is InChI=1S/C12H19BO3S/c1-4-10-5-8(2)6-11(16-17-7-13)12(10)15-9(3)14/h4-5,10-12H,1,6-7,13H2,2-3H3/t10-,11+,12+/m0/s1/i13TD.
What are the key properties of [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate?
[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 257.17 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 59076519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).