2-(tert-butyliminomethyl)thiophene-3-carboxylic acid

C10H13NO2S — CID 70336198

IUPAC2-(tert-butyliminomethyl)thiophene-3-carboxylic acid
SMILESCC(C)(C)/N=C/c1sccc1C(=O)O
InChIInChI=1S/C10H13NO2S/c1-10(2,3)11-6-8-7(9(12)13)4-5-14-8/h4-6H,1-3H3,(H,12,13)/b11-6+
InChIKeyHCJHRTQONCPNHR-IZZDOVSWSA-N
MW211.29 g/mol
LogP2.66
Rot. Bonds2

About 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid

2-(tert-butyliminomethyl)thiophene-3-carboxylic acid (PubChem CID 70336198) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butyliminomethyl)thiophene-3-carboxylic acid
PubChem CID70336198
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(tert-butyliminomethyl)thiophene-3-carboxylic acid
SMILESCC(C)(C)/N=C/c1sccc1C(=O)O
InChIInChI=1S/C10H13NO2S/c1-10(2,3)11-6-8-7(9(12)13)4-5-14-8/h4-6H,1-3H3,(H,12,13)/b11-6+
InChIKeyHCJHRTQONCPNHR-IZZDOVSWSA-N
XLogP2.66
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one
CID 10656725
2-[3-(methylamino)prop-1-enyl]thiophene-3-carboxylic acid
CID 169473179
2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170797469
2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid
CID 170497031
2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid
CID 107446443
2-(1-amino-2-methylpropyl)thiophene-3-carboxylic acid
CID 154602976
tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid
CID 88622581
2-chloro-5-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]benzoic acid
CID 6049630
2-propylthiophene-3-carboxylic acid
CID 131595068
3-acetylthiophene-2-carboxylic acid
CID 818927
2-boronothiophene-3-carboxylic acid
CID 2794616
2-formylthiophene-3-carboxylate
CID 40659665

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid (CID 70336198) is 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid is CC(C)(C)/N=C/c1sccc1C(=O)O.
What is the InChIKey of 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid?
The InChIKey is HCJHRTQONCPNHR-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2,3)11-6-8-7(9(12)13)4-5-14-8/h4-6H,1-3H3,(H,12,13)/b11-6+.
What are the key properties of 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid?
2-(tert-butyliminomethyl)thiophene-3-carboxylic acid has a molecular weight of 211.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyliminomethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 70336198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).