2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid

C13H18N2O2S — CID 104500803

IUPAC2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
SMILESCC1(CNc2ccc(C(=O)O)c(N)c2)CCCS1
InChIInChI=1S/C13H18N2O2S/c1-13(5-2-6-18-13)8-15-9-3-4-10(12(16)17)11(14)7-9/h3-4,7,15H,2,5-6,8,14H2,1H3,(H,16,17)
InChIKeyOTTKXQQJUBLHAO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.66
Rot. Bonds4

About 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid

2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid (PubChem CID 104500803) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
PubChem CID104500803
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
SMILESCC1(CNc2ccc(C(=O)O)c(N)c2)CCCS1
InChIInChI=1S/C13H18N2O2S/c1-13(5-2-6-18-13)8-15-9-3-4-10(12(16)17)11(14)7-9/h3-4,7,15H,2,5-6,8,14H2,1H3,(H,16,17)
InChIKeyOTTKXQQJUBLHAO-UHFFFAOYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid (CID 104500803) is 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid is CC1(CNc2ccc(C(=O)O)c(N)c2)CCCS1.
What is the InChIKey of 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid?
The InChIKey is OTTKXQQJUBLHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(5-2-6-18-13)8-15-9-3-4-10(12(16)17)11(14)7-9/h3-4,7,15H,2,5-6,8,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid?
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 104500803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).