2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate

C8H8NO3S- — CID 7563867

IUPAC2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate
SMILESC/C(=N\O)c1ccc(CC(=O)[O-])s1
InChIInChI=1S/C8H9NO3S/c1-5(9-12)7-3-2-6(13-7)4-8(10)11/h2-3,12H,4H2,1H3,(H,10,11)/p-1/b9-5+
InChIKeyLMFUDYYFTKZJLV-WEVVVXLNSA-M
MW198.22 g/mol
LogP0.24
Rot. Bonds3

About 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate

2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate (PubChem CID 7563867) has the molecular formula C8H8NO3S- and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate
PubChem CID7563867
Molecular FormulaC8H8NO3S-
Molecular Weight198.22 g/mol
Exact Mass198.02
IUPAC Name2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate
SMILESC/C(=N\O)c1ccc(CC(=O)[O-])s1
InChIInChI=1S/C8H9NO3S/c1-5(9-12)7-3-2-6(13-7)4-8(10)11/h2-3,12H,4H2,1H3,(H,10,11)/p-1/b9-5+
InChIKeyLMFUDYYFTKZJLV-WEVVVXLNSA-M
XLogP0.24
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(4E)-4-methoxyimino-4-thiophen-2-ylbutanoic acid
CID 6001267
(2E)-2-hydroxyimino-2-[5-(2-methylpropyl)thiophen-2-yl]acetic acid
CID 6407234
3-Methyl-4-(2-thienylmethyl)-5(4H)-isoxazolone
CID 85710145
Butanecarboxylic acid, 4-(5-hydroximinomethyl-2-thienyl)-
CID 6897070
6-[5-(N-Hydroxypropanimidoyl)-2-thienyl]hexanoic acid
CID 5938075
2-(Hydroxyimino)-2-(5-propyl(2-thienyl))acetic acid
CID 9579999
5-Ethyl-2-thiopheneacetic acid
CID 24704352
{5-[(Hydroxyimino)(2-thienyl)methyl]-2-thienyl}acetic acid
CID 5338266
5-Butyl-2-thiopheneacetic acid
CID 129690235
11-(5-Ethanimidoylthiophen-2-yl)sulfanylundecanoic acid
CID 139212452
4-Methoxyimino-4-thiophen-2-ylbutanoic acid
CID 4064427
4-[5-(N-hydroxypropanimidoyl)-2-thienyl]butanoic acid
CID 5338267

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate?
The IUPAC name of 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate (CID 7563867) is 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate.
What is the SMILES notation for 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate?
The canonical SMILES for 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate is C/C(=N\O)c1ccc(CC(=O)[O-])s1.
What is the InChIKey of 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate?
The InChIKey is LMFUDYYFTKZJLV-WEVVVXLNSA-M. The full InChI is InChI=1S/C8H9NO3S/c1-5(9-12)7-3-2-6(13-7)4-8(10)11/h2-3,12H,4H2,1H3,(H,10,11)/p-1/b9-5+.
What are the key properties of 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate?
2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate has a molecular weight of 198.22 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophen-2-yl]acetate is sourced from PubChem (CID 7563867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).