1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene

C9H12O2Se — CID 158017105

IUPAC1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
SMILES[1H][13C@@]([2H])(C)[Se](=O)c1ccc(OC)cc1
InChIInChI=1S/C9H12O2Se/c1-3-12(10)9-6-4-8(11-2)5-7-9/h4-7H,3H2,1-2H3/i3+1DH/t3-,12?/m1/s1
InChIKeyXIAVVWYXUNFZJR-KGZIDAFQSA-N
MW233.15 g/mol
LogP1.34
Rot. Bonds3

About 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene

1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene (PubChem CID 158017105) has the molecular formula C9H12O2Se and a molecular weight of 233.15 g/mol. Its IUPAC name is 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
PubChem CID158017105
Molecular FormulaC9H12O2Se
Molecular Weight233.15 g/mol
Exact Mass234.01
IUPAC Name1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
SMILES[1H][13C@@]([2H])(C)[Se](=O)c1ccc(OC)cc1
InChIInChI=1S/C9H12O2Se/c1-3-12(10)9-6-4-8(11-2)5-7-9/h4-7H,3H2,1-2H3/i3+1DH/t3-,12?/m1/s1
InChIKeyXIAVVWYXUNFZJR-KGZIDAFQSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene
CID 58500261
2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
CID 158017106
1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene
CID 58500269
1-(1-deuterio-1-protio(113C)ethyl)sulfinyl-4-methoxybenzene
CID 58500304
bis(1-methoxy-4-[(4-methoxyphenyl)diselanyl]benzene);hydrate
CID 175536149
1-methoxy-4-methylbenzene;propane
CID 142064987
1-(1-deuterio-1-protio(113C)ethyl)selenonyl-4-methoxy-2-methylbenzene
CID 58500271
CID 154175564
CID 154175564
1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173452430
N-ethyl-4-methoxyaniline;molecular hydrogen
CID 142256400
N-ethyl-4-methoxybenzeneamine oxide
CID 163504281
1,1-dideuterio-1-(4-methoxyphenyl)-N,N-dimethylmethanamine
CID 122215032

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
The IUPAC name of 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene (CID 158017105) is 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene.
What is the SMILES notation for 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
The canonical SMILES for 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene is [1H][13C@@]([2H])(C)[Se](=O)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
The InChIKey is XIAVVWYXUNFZJR-KGZIDAFQSA-N. The full InChI is InChI=1S/C9H12O2Se/c1-3-12(10)9-6-4-8(11-2)5-7-9/h4-7H,3H2,1-2H3/i3+1DH/t3-,12?/m1/s1.
What are the key properties of 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene has a molecular weight of 233.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene is sourced from PubChem (CID 158017105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).