2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone

C11H12F2O2S — CID 140992676

IUPAC2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone
SMILESO=C(CSCCOC(F)F)c1ccccc1
InChIInChI=1S/C11H12F2O2S/c12-11(13)15-6-7-16-8-10(14)9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyZQUDLJBQXUPDGF-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.84
Rot. Bonds7

About 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone

2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone (PubChem CID 140992676) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone
PubChem CID140992676
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone
SMILESO=C(CSCCOC(F)F)c1ccccc1
InChIInChI=1S/C11H12F2O2S/c12-11(13)15-6-7-16-8-10(14)9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyZQUDLJBQXUPDGF-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
CID 71371728
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
3-phenacylsulfanylpropyl methanesulfonate
CID 90222659
2-ethylsulfanyl-1-phenylethanone
CID 2776060
1-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)ethanone
CID 43801623
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
[2-(difluoromethoxy)ethylamino] benzoate
CID 163530382
2-[3-(diethylamino)propylsulfanyl]-1-phenylethanone
CID 59233394
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
CID 129028325
2-amino-3-phenacylsulfanylpropanamide;hydrochloride
CID 68821201
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone
CID 12896589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone?
The IUPAC name of 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone (CID 140992676) is 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone is O=C(CSCCOC(F)F)c1ccccc1.
What is the InChIKey of 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone?
The InChIKey is ZQUDLJBQXUPDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c12-11(13)15-6-7-16-8-10(14)9-4-2-1-3-5-9/h1-5,11H,6-8H2.
What are the key properties of 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone?
2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone has a molecular weight of 246.28 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone is sourced from PubChem (CID 140992676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).