1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one

C10H10F2OS — CID 118852585

IUPAC1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S)cc1C(F)F
InChIInChI=1S/C10H10F2OS/c1-6(13)4-7-2-3-8(14)5-9(7)10(11)12/h2-3,5,10,14H,4H2,1H3
InChIKeyKDEFLZSJYZHUBY-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.04
Rot. Bonds3

About 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one

1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one (PubChem CID 118852585) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one
PubChem CID118852585
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Name1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S)cc1C(F)F
InChIInChI=1S/C10H10F2OS/c1-6(13)4-7-2-3-8(14)5-9(7)10(11)12/h2-3,5,10,14H,4H2,1H3
InChIKeyKDEFLZSJYZHUBY-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one?
The IUPAC name of 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one (CID 118852585) is 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one is CC(=O)Cc1ccc(S)cc1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one?
The InChIKey is KDEFLZSJYZHUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2OS/c1-6(13)4-7-2-3-8(14)5-9(7)10(11)12/h2-3,5,10,14H,4H2,1H3.
What are the key properties of 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one?
1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one has a molecular weight of 216.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-sulfanylphenyl]propan-2-one is sourced from PubChem (CID 118852585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).