6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid

C14H19NO4S — CID 10780347

IUPAC6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
SMILESCSc1ccc(OC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-20-12-8-6-11(7-9-12)19-14(18)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,18)(H,16,17)
InChIKeyFSHBGHMYYKOUNX-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.14
Rot. Bonds8

About 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid

6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid (PubChem CID 10780347) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
PubChem CID10780347
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
SMILESCSc1ccc(OC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-20-12-8-6-11(7-9-12)19-14(18)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,18)(H,16,17)
InChIKeyFSHBGHMYYKOUNX-UHFFFAOYSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.14
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-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid?
The IUPAC name of 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid (CID 10780347) is 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid?
The canonical SMILES for 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid is CSc1ccc(OC(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid?
The InChIKey is FSHBGHMYYKOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20-12-8-6-11(7-9-12)19-14(18)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid?
6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid has a molecular weight of 297.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid is sourced from PubChem (CID 10780347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).