2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C13H15F2NO3S2 — CID 43238684

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C13H15F2NO3S2/c1-20-7-6-9(12(18)19)16-11(17)8-4-2-3-5-10(8)21-13(14)15/h2-5,9,13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyIRKGSRPGEUYFJN-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.94
Rot. Bonds8

About 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43238684) has the molecular formula C13H15F2NO3S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43238684
Molecular FormulaC13H15F2NO3S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C13H15F2NO3S2/c1-20-7-6-9(12(18)19)16-11(17)8-4-2-3-5-10(8)21-13(14)15/h2-5,9,13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyIRKGSRPGEUYFJN-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 43238684) is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IRKGSRPGEUYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S2/c1-20-7-6-9(12(18)19)16-11(17)8-4-2-3-5-10(8)21-13(14)15/h2-5,9,13H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43238684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).