5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid

C12H13F2NO3S — CID 60662628

IUPAC5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H13F2NO3S/c13-12(14)19-9-6-4-8(5-7-9)15-10(16)2-1-3-11(17)18/h4-7,12H,1-3H2,(H,15,16)(H,17,18)
InChIKeyDVDAENNNTWPQMZ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.19
Rot. Bonds7

About 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid

5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid (PubChem CID 60662628) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid
PubChem CID60662628
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H13F2NO3S/c13-12(14)19-9-6-4-8(5-7-9)15-10(16)2-1-3-11(17)18/h4-7,12H,1-3H2,(H,15,16)(H,17,18)
InChIKeyDVDAENNNTWPQMZ-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid (CID 60662628) is 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid?
The InChIKey is DVDAENNNTWPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c13-12(14)19-9-6-4-8(5-7-9)15-10(16)2-1-3-11(17)18/h4-7,12H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid?
5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfanyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 60662628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).