2-(dimethylamino)-5-isothiocyanatoterephthalic acid

C11H10N2O4S — CID 87453644

IUPAC2-(dimethylamino)-5-isothiocyanatoterephthalic acid
SMILESCN(C)c1cc(C(=O)O)c(N=C=S)cc1C(=O)O
InChIInChI=1S/C11H10N2O4S/c1-13(2)9-4-6(10(14)15)8(12-5-18)3-7(9)11(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUBWODGAJNWQGPX-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.88
Rot. Bonds4

About 2-(dimethylamino)-5-isothiocyanatoterephthalic acid

2-(dimethylamino)-5-isothiocyanatoterephthalic acid (PubChem CID 87453644) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(dimethylamino)-5-isothiocyanatoterephthalic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-isothiocyanatoterephthalic acid
PubChem CID87453644
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-(dimethylamino)-5-isothiocyanatoterephthalic acid
SMILESCN(C)c1cc(C(=O)O)c(N=C=S)cc1C(=O)O
InChIInChI=1S/C11H10N2O4S/c1-13(2)9-4-6(10(14)15)8(12-5-18)3-7(9)11(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUBWODGAJNWQGPX-UHFFFAOYSA-N
XLogP1.88
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-isothiocyanatoterephthalic acid?
The IUPAC name of 2-(dimethylamino)-5-isothiocyanatoterephthalic acid (CID 87453644) is 2-(dimethylamino)-5-isothiocyanatoterephthalic acid.
What is the SMILES notation for 2-(dimethylamino)-5-isothiocyanatoterephthalic acid?
The canonical SMILES for 2-(dimethylamino)-5-isothiocyanatoterephthalic acid is CN(C)c1cc(C(=O)O)c(N=C=S)cc1C(=O)O.
What is the InChIKey of 2-(dimethylamino)-5-isothiocyanatoterephthalic acid?
The InChIKey is UBWODGAJNWQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-13(2)9-4-6(10(14)15)8(12-5-18)3-7(9)11(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(dimethylamino)-5-isothiocyanatoterephthalic acid?
2-(dimethylamino)-5-isothiocyanatoterephthalic acid has a molecular weight of 266.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-isothiocyanatoterephthalic acid is sourced from PubChem (CID 87453644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).