1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one

C10H10F2O2S — CID 118830051

IUPAC1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1c(S)cccc1OC(F)F
InChIInChI=1S/C10H10F2O2S/c1-6(13)5-7-8(14-10(11)12)3-2-4-9(7)15/h2-4,10,15H,5H2,1H3
InChIKeyYLIJSIRALXBFNK-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one

1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one (PubChem CID 118830051) has the molecular formula C10H10F2O2S and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one
PubChem CID118830051
Molecular FormulaC10H10F2O2S
Molecular Weight232.25 g/mol
Exact Mass232.04
IUPAC Name1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1c(S)cccc1OC(F)F
InChIInChI=1S/C10H10F2O2S/c1-6(13)5-7-8(14-10(11)12)3-2-4-9(7)15/h2-4,10,15H,5H2,1H3
InChIKeyYLIJSIRALXBFNK-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-6-methylphenyl]propan-2-one
CID 118835704
1-[2-(difluoromethoxy)-6-iodophenyl]propan-2-one
CID 118818764
2-[2-(difluoromethoxy)-6-(2-oxopropyl)phenyl]acetic acid
CID 118826177
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
CID 118808954
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118852546
1-chloro-3-[3-(difluoromethoxy)-2-sulfanylphenyl]propan-2-one
CID 170836749
1-[3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 70867743
1-[4-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118835915
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
1-(difluoromethoxy)-2-ethyl-3-methylbenzene
CID 118269125
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one (CID 118830051) is 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one is CC(=O)Cc1c(S)cccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one?
The InChIKey is YLIJSIRALXBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2S/c1-6(13)5-7-8(14-10(11)12)3-2-4-9(7)15/h2-4,10,15H,5H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one?
1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one has a molecular weight of 232.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one is sourced from PubChem (CID 118830051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).