3-amino-2-(thiolan-3-ylamino)benzoic acid

C11H14N2O2S — CID 103064531

IUPAC3-amino-2-(thiolan-3-ylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NC1CCSC1
InChIInChI=1S/C11H14N2O2S/c12-9-3-1-2-8(11(14)15)10(9)13-7-4-5-16-6-7/h1-3,7,13H,4-6,12H2,(H,14,15)
InChIKeyPGUUWYMZOIBOTK-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.88
Rot. Bonds3

About 3-amino-2-(thiolan-3-ylamino)benzoic acid

3-amino-2-(thiolan-3-ylamino)benzoic acid (PubChem CID 103064531) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-amino-2-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(thiolan-3-ylamino)benzoic acid
PubChem CID103064531
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-amino-2-(thiolan-3-ylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NC1CCSC1
InChIInChI=1S/C11H14N2O2S/c12-9-3-1-2-8(11(14)15)10(9)13-7-4-5-16-6-7/h1-3,7,13H,4-6,12H2,(H,14,15)
InChIKeyPGUUWYMZOIBOTK-UHFFFAOYSA-N
XLogP1.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
CID 112579341
N-(2,6-dichlorophenyl)thiolan-3-amine
CID 65467790
3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid
CID 112579411
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
2-chloro-5-(thiolan-3-ylamino)benzoic acid
CID 43736227
3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 112579046
5-bromo-2-(thiolan-3-ylamino)benzoic acid
CID 103064834
3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid
CID 114120699
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
2-amino-6-chloro-N-(thiolan-3-yl)benzamide
CID 103062170

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 3-amino-2-(thiolan-3-ylamino)benzoic acid (CID 103064531) is 3-amino-2-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(thiolan-3-ylamino)benzoic acid is Nc1cccc(C(=O)O)c1NC1CCSC1.
What is the InChIKey of 3-amino-2-(thiolan-3-ylamino)benzoic acid?
The InChIKey is PGUUWYMZOIBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-9-3-1-2-8(11(14)15)10(9)13-7-4-5-16-6-7/h1-3,7,13H,4-6,12H2,(H,14,15).
What are the key properties of 3-amino-2-(thiolan-3-ylamino)benzoic acid?
3-amino-2-(thiolan-3-ylamino)benzoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 103064531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).