4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid

C11H16N2O2S — CID 82787063

IUPAC4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid
SMILESCN(C)CCSc1cc(C(=O)O)ccc1N
InChIInChI=1S/C11H16N2O2S/c1-13(2)5-6-16-10-7-8(11(14)15)3-4-9(10)12/h3-4,7H,5-6,12H2,1-2H3,(H,14,15)
InChIKeyQHXOFFNOSLXVRT-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.62
Rot. Bonds5

About 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid

4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid (PubChem CID 82787063) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid
PubChem CID82787063
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid
SMILESCN(C)CCSc1cc(C(=O)O)ccc1N
InChIInChI=1S/C11H16N2O2S/c1-13(2)5-6-16-10-7-8(11(14)15)3-4-9(10)12/h3-4,7H,5-6,12H2,1-2H3,(H,14,15)
InChIKeyQHXOFFNOSLXVRT-UHFFFAOYSA-N
XLogP1.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
5-amino-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114409789
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66126171
3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
CID 82802188
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
4-amino-3-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 66103743
4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
CID 107870735
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
4-amino-N-ethyl-3-(2-methoxyethylsulfanyl)benzamide
CID 55190903
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
The IUPAC name of 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid (CID 82787063) is 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
The canonical SMILES for 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid is CN(C)CCSc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
The InChIKey is QHXOFFNOSLXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-13(2)5-6-16-10-7-8(11(14)15)3-4-9(10)12/h3-4,7H,5-6,12H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid has a molecular weight of 240.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 82787063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).