1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene

C10H14O2Se — CID 58500261

IUPAC1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene
SMILES[1H][13C]([2H])(C)[Se](=O)c1ccc(OC)cc1C
InChIInChI=1S/C10H14O2Se/c1-4-13(11)10-6-5-9(12-3)7-8(10)2/h5-7H,4H2,1-3H3/i4+1DH
InChIKeyJCNJUZWAEFJPMD-YOQCINDNSA-N
MW247.18 g/mol
LogP1.65
Rot. Bonds3

About 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene

1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene (PubChem CID 58500261) has the molecular formula C10H14O2Se and a molecular weight of 247.18 g/mol. Its IUPAC name is 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene
PubChem CID58500261
Molecular FormulaC10H14O2Se
Molecular Weight247.18 g/mol
Exact Mass248.03
IUPAC Name1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene
SMILES[1H][13C]([2H])(C)[Se](=O)c1ccc(OC)cc1C
InChIInChI=1S/C10H14O2Se/c1-4-13(11)10-6-5-9(12-3)7-8(10)2/h5-7H,4H2,1-3H3/i4+1DH
InChIKeyJCNJUZWAEFJPMD-YOQCINDNSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 51.65
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

2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
CID 158017106
1-(1-deuterio-1-protio(113C)ethyl)selenonyl-4-methoxy-2-methylbenzene
CID 58500271
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
carbanide;1-ethyl-4-methoxy-2-methylbenzene;yttrium
CID 161093717
ethene;4-methoxy-1,2-dimethylbenzene
CID 145003805
1-ethylsulfonyl-4-methoxy-2-methylbenzene
CID 69494919
1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene
CID 58500269
ethane;4-methoxy-1,2-dimethylbenzene;5-methoxy-1,2,3-trimethylbenzene
CID 171649028
butane;ethane;2-ethyl-4-methoxy-1-methylbenzene
CID 178178141
1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-6-ethyl-4-methoxynaphthalene;1-[(1R)-1-deuterio-1-protioethyl]seleninyl-2-methoxybenzene;1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxy-2-methylbenzene;1-(1,1-dideuterio(113C)ethylseleninyl)-3-methoxybenzene;2-(1,1-diprotio(113C)ethylseleninyl)-5-methoxy-N,N-dimethylaniline;4-(1,1-diprotio(113C)ethylseleninyl)-1-methoxy-6-methylnaphthalene;2-hydroxy-4-methoxybenzaldehyde;4-methoxynaphthalene-1-carbaldehyde
CID 158141824

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene?
The IUPAC name of 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene (CID 58500261) is 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene is [1H][13C]([2H])(C)[Se](=O)c1ccc(OC)cc1C.
What is the InChIKey of 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene?
The InChIKey is JCNJUZWAEFJPMD-YOQCINDNSA-N. The full InChI is InChI=1S/C10H14O2Se/c1-4-13(11)10-6-5-9(12-3)7-8(10)2/h5-7H,4H2,1-3H3/i4+1DH.
What are the key properties of 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene?
1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene has a molecular weight of 247.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene is sourced from PubChem (CID 58500261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).