ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate

C15H19BO3S — CID 59083054

IUPACethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate
SMILES[2H]B([3H])CSO[C@H]1C=C[C@H](CC(=O)OCC)c2ccccc21
InChIInChI=1S/C15H19BO3S/c1-2-18-15(17)9-11-7-8-14(19-20-10-16)13-6-4-3-5-12(11)13/h3-8,11,14H,2,9-10,16H2,1H3/t11-,14+/m1/s1/i16TD
InChIKeyUOBFHVZPZOCJMI-SUYFFUEHSA-N
MW293.21 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate

ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate (PubChem CID 59083054) has the molecular formula C15H19BO3S and a molecular weight of 293.21 g/mol. Its IUPAC name is ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate
PubChem CID59083054
Molecular FormulaC15H19BO3S
Molecular Weight293.21 g/mol
Exact Mass293.13
IUPAC Nameethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate
SMILES[2H]B([3H])CSO[C@H]1C=C[C@H](CC(=O)OCC)c2ccccc21
InChIInChI=1S/C15H19BO3S/c1-2-18-15(17)9-11-7-8-14(19-20-10-16)13-6-4-3-5-12(11)13/h3-8,11,14H,2,9-10,16H2,1H3/t11-,14+/m1/s1/i16TD
InChIKeyUOBFHVZPZOCJMI-SUYFFUEHSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 52.59
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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Related Compounds

ethyl 2-[(1S,4S)-4-nitroso-1,4-dihydronaphthalen-1-yl]acetate
CID 163768240
ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate
CID 101496548
1-ethyl-4-methoxy-1,4-dihydronaphthalene
CID 101029310
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 139496841
ethyl 2-(2-hydroxy-1-methyl-3H-indazol-3-yl)acetate
CID 175038908
ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528252
ethyl 2-(6-methoxyiminocyclohexa-2,4-dien-1-yl)acetate
CID 152509267
ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
CID 53474520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate (CID 59083054) is ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate is [2H]B([3H])CSO[C@H]1C=C[C@H](CC(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate?
The InChIKey is UOBFHVZPZOCJMI-SUYFFUEHSA-N. The full InChI is InChI=1S/C15H19BO3S/c1-2-18-15(17)9-11-7-8-14(19-20-10-16)13-6-4-3-5-12(11)13/h3-8,11,14H,2,9-10,16H2,1H3/t11-,14+/m1/s1/i16TD.
What are the key properties of ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate?
ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate has a molecular weight of 293.21 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S)-4-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1,4-dihydronaphthalen-1-yl]acetate is sourced from PubChem (CID 59083054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).