(2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one

C10H11BF2O2S — CID 59043672

IUPAC(2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one
SMILES[2H]B([3H])CSO[C@H](C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H11BF2O2S/c1-6(15-16-5-11)10(14)7-2-3-8(12)9(13)4-7/h2-4,6H,5,11H2,1H3/t6-/m1/s1/i11TD
InChIKeyGCVVHQKKQDLQPQ-VSJSELLZSA-N
MW247.09 g/mol
LogP1.79
Rot. Bonds6

About (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one

(2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 59043672) has the molecular formula C10H11BF2O2S and a molecular weight of 247.09 g/mol. Its IUPAC name is (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID59043672
Molecular FormulaC10H11BF2O2S
Molecular Weight247.09 g/mol
Exact Mass247.07
IUPAC Name(2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one
SMILES[2H]B([3H])CSO[C@H](C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H11BF2O2S/c1-6(15-16-5-11)10(14)7-2-3-8(12)9(13)4-7/h2-4,6H,5,11H2,1H3/t6-/m1/s1/i11TD
InChIKeyGCVVHQKKQDLQPQ-VSJSELLZSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-2-[methyl(2-methylpropyl)amino]propan-1-one
CID 43795734
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
1-(3,4-difluorophenyl)-2-(1-ethoxypropan-2-yloxy)propan-1-one
CID 103489321
1-(3,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-1-one
CID 115942341
1-(3,4-difluorophenyl)-2-[methyl(2-methylbutyl)amino]propan-1-one
CID 43796194
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 167836585
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
(2R)-1-(3,4-difluorophenyl)-2-(4-nitrophenoxy)propan-1-one
CID 7816846
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one (CID 59043672) is (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one is [2H]B([3H])CSO[C@H](C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is GCVVHQKKQDLQPQ-VSJSELLZSA-N. The full InChI is InChI=1S/C10H11BF2O2S/c1-6(15-16-5-11)10(14)7-2-3-8(12)9(13)4-7/h2-4,6H,5,11H2,1H3/t6-/m1/s1/i11TD.
What are the key properties of (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one?
(2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 247.09 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 59043672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).