6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid

C13H17F2NO4S — CID 43170011

IUPAC6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H17F2NO4S/c14-13(15)21-8-9-5-6-10(20-9)12(19)16-7-3-1-2-4-11(17)18/h5-6,13H,1-4,7-8H2,(H,16,19)(H,17,18)
InChIKeyWITJZBLSMKEMNC-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.11
Rot. Bonds10

About 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid

6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid (PubChem CID 43170011) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
PubChem CID43170011
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H17F2NO4S/c14-13(15)21-8-9-5-6-10(20-9)12(19)16-7-3-1-2-4-11(17)18/h5-6,13H,1-4,7-8H2,(H,16,19)(H,17,18)
InChIKeyWITJZBLSMKEMNC-UHFFFAOYSA-N
XLogP3.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid (CID 43170011) is 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(CSC(F)F)o1.
What is the InChIKey of 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
The InChIKey is WITJZBLSMKEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c14-13(15)21-8-9-5-6-10(20-9)12(19)16-7-3-1-2-4-11(17)18/h5-6,13H,1-4,7-8H2,(H,16,19)(H,17,18).
What are the key properties of 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid has a molecular weight of 321.35 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 43170011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).