4-amino-2-(thiolan-2-ylmethylamino)benzoic acid

C12H16N2O2S — CID 80585996

IUPAC4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NCC2CCCS2)c1
InChIInChI=1S/C12H16N2O2S/c13-8-3-4-10(12(15)16)11(6-8)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)
InChIKeyHUZMFUHBIQQSNZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.27
Rot. Bonds4

About 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid

4-amino-2-(thiolan-2-ylmethylamino)benzoic acid (PubChem CID 80585996) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
PubChem CID80585996
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NCC2CCCS2)c1
InChIInChI=1S/C12H16N2O2S/c13-8-3-4-10(12(15)16)11(6-8)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)
InChIKeyHUZMFUHBIQQSNZ-UHFFFAOYSA-N
XLogP2.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.27
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

4-amino-N-methyl-2-(thiolan-2-ylmethylamino)benzamide
CID 80585073
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81243951
2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
CID 80585375
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80586496
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine
CID 80584933
5-amino-2-(dimethylamino)-N-(thiolan-2-ylmethyl)benzamide
CID 80583509
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid (CID 80585996) is 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid is Nc1ccc(C(=O)O)c(NCC2CCCS2)c1.
What is the InChIKey of 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid?
The InChIKey is HUZMFUHBIQQSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-8-3-4-10(12(15)16)11(6-8)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16).
What are the key properties of 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid?
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(thiolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 80585996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).