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

C11H14N2O2S — CID 103064516

IUPAC2-amino-3-(thiolan-3-ylamino)benzoic acid
SMILESNc1c(NC2CCSC2)cccc1C(=O)O
InChIInChI=1S/C11H14N2O2S/c12-10-8(11(14)15)2-1-3-9(10)13-7-4-5-16-6-7/h1-3,7,13H,4-6,12H2,(H,14,15)
InChIKeyDAWIYMYTJFGCGN-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.88
Rot. Bonds3

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

2-amino-3-(thiolan-3-ylamino)benzoic acid (PubChem CID 103064516) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-amino-3-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(thiolan-3-ylamino)benzoic acid
PubChem CID103064516
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-amino-3-(thiolan-3-ylamino)benzoic acid
SMILESNc1c(NC2CCSC2)cccc1C(=O)O
InChIInChI=1S/C11H14N2O2S/c12-10-8(11(14)15)2-1-3-9(10)13-7-4-5-16-6-7/h1-3,7,13H,4-6,12H2,(H,14,15)
InChIKeyDAWIYMYTJFGCGN-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(thiolan-3-ylamino)benzoic acid
CID 103064531
methyl 2-methyl-3-(thiolan-3-ylamino)benzoate
CID 43714402
5-bromo-2-(thiolan-3-ylamino)benzoic acid
CID 103064834
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
2-chloro-5-(thiolan-3-ylamino)benzoic acid
CID 43736227
N-(2,3-dichlorophenyl)thiolan-3-amine
CID 43209589
(3S)-N-(2-iodophenyl)thiolan-3-amine
CID 93023740
2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-(thiolan-3-ylamino)benzoic acid (CID 103064516) is 2-amino-3-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(thiolan-3-ylamino)benzoic acid is Nc1c(NC2CCSC2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-(thiolan-3-ylamino)benzoic acid?
The InChIKey is DAWIYMYTJFGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-10-8(11(14)15)2-1-3-9(10)13-7-4-5-16-6-7/h1-3,7,13H,4-6,12H2,(H,14,15).
What are the key properties of 2-amino-3-(thiolan-3-ylamino)benzoic acid?
2-amino-3-(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 2-amino-3-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 103064516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).