6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid

C12H17NO3S — CID 593072

IUPAC6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid
SMILESCC(=NO)c1ccc(CCCCCC(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-9(13-16)11-8-7-10(17-11)5-3-2-4-6-12(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)
InChIKeyZOHUIDKPOLISJS-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.13
Rot. Bonds7

About 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid

6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid (PubChem CID 593072) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid
PubChem CID593072
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid
SMILESCC(=NO)c1ccc(CCCCCC(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-9(13-16)11-8-7-10(17-11)5-3-2-4-6-12(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)
InChIKeyZOHUIDKPOLISJS-UHFFFAOYSA-N
XLogP3.13
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate
CID 7563867
10-(5-formylthiophen-2-yl)decanoic acid
CID 20555746
4-[5-(acetamidomethyl)thiophen-2-yl]butanoic acid
CID 121222692
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
CID 85472248
CID 85472248
6-(5-propanoylthiophen-2-yl)hexanoate
CID 2173300
3-[5-(methylcarbamoyl)thiophen-2-yl]propanoic acid
CID 175729624
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
N,N'-bis[1-(5-ethylthiophen-2-yl)ethylideneamino]octanediamide
CID 4155317
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651

Frequently Asked Questions

What is the IUPAC name of 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid?
The IUPAC name of 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid (CID 593072) is 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid.
What is the SMILES notation for 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid?
The canonical SMILES for 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid is CC(=NO)c1ccc(CCCCCC(=O)O)s1.
What is the InChIKey of 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid?
The InChIKey is ZOHUIDKPOLISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(13-16)11-8-7-10(17-11)5-3-2-4-6-12(14)15/h7-8,16H,2-6H2,1H3,(H,14,15).
What are the key properties of 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid?
6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid has a molecular weight of 255.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid is sourced from PubChem (CID 593072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).