2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C12H15F2NO4S2 — CID 43170188

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C12H15F2NO4S2/c1-20-5-4-8(11(17)18)15-10(16)9-3-2-7(19-9)6-21-12(13)14/h2-3,8,12H,4-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyVGLIHIVZGNDNCI-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.67
Rot. Bonds9

About 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43170188) has the molecular formula C12H15F2NO4S2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43170188
Molecular FormulaC12H15F2NO4S2
Molecular Weight339.39 g/mol
Exact Mass339.04
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C12H15F2NO4S2/c1-20-5-4-8(11(17)18)15-10(16)9-3-2-7(19-9)6-21-12(13)14/h2-3,8,12H,4-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyVGLIHIVZGNDNCI-UHFFFAOYSA-N
XLogP2.67
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 43170188) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VGLIHIVZGNDNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S2/c1-20-5-4-8(11(17)18)15-10(16)9-3-2-7(19-9)6-21-12(13)14/h2-3,8,12H,4-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43170188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).