1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one

C10H9ClF2O2S — CID 170836598

IUPAC1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
SMILESO=C(CCl)Cc1cccc(S)c1OC(F)F
InChIInChI=1S/C10H9ClF2O2S/c11-5-7(14)4-6-2-1-3-8(16)9(6)15-10(12)13/h1-3,10,16H,4-5H2
InChIKeyRHRXLFFOVVOYJS-UHFFFAOYSA-N
MW266.70 g/mol
LogP2.93
Rot. Bonds5

About 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one

1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one (PubChem CID 170836598) has the molecular formula C10H9ClF2O2S and a molecular weight of 266.70 g/mol. Its IUPAC name is 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
PubChem CID170836598
Molecular FormulaC10H9ClF2O2S
Molecular Weight266.70 g/mol
Exact Mass266.00
IUPAC Name1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
SMILESO=C(CCl)Cc1cccc(S)c1OC(F)F
InChIInChI=1S/C10H9ClF2O2S/c11-5-7(14)4-6-2-1-3-8(16)9(6)15-10(12)13/h1-3,10,16H,4-5H2
InChIKeyRHRXLFFOVVOYJS-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[3-(difluoromethoxy)-2-sulfanylphenyl]propan-2-one
CID 170836749
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118852546
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
1-chloro-3-[2-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 170836550
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-chloro-3-[2-chloro-3-(fluoromethoxy)phenyl]propan-2-one
CID 170836566
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525
1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
CID 166641260

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one (CID 170836598) is 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one is O=C(CCl)Cc1cccc(S)c1OC(F)F.
What is the InChIKey of 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one?
The InChIKey is RHRXLFFOVVOYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2S/c11-5-7(14)4-6-2-1-3-8(16)9(6)15-10(12)13/h1-3,10,16H,4-5H2.
What are the key properties of 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one?
1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one has a molecular weight of 266.70 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one is sourced from PubChem (CID 170836598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).