5-amino-2-(thietan-3-yloxy)benzoic acid

C10H11NO3S — CID 84689823

IUPAC5-amino-2-(thietan-3-yloxy)benzoic acid
SMILESNc1ccc(OC2CSC2)c(C(=O)O)c1
InChIInChI=1S/C10H11NO3S/c11-6-1-2-9(8(3-6)10(12)13)14-7-4-15-5-7/h1-3,7H,4-5,11H2,(H,12,13)
InChIKeyXTFSJQXKPVGMBH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.46
Rot. Bonds3

About 5-amino-2-(thietan-3-yloxy)benzoic acid

5-amino-2-(thietan-3-yloxy)benzoic acid (PubChem CID 84689823) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 5-amino-2-(thietan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(thietan-3-yloxy)benzoic acid
PubChem CID84689823
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name5-amino-2-(thietan-3-yloxy)benzoic acid
SMILESNc1ccc(OC2CSC2)c(C(=O)O)c1
InChIInChI=1S/C10H11NO3S/c11-6-1-2-9(8(3-6)10(12)13)14-7-4-15-5-7/h1-3,7H,4-5,11H2,(H,12,13)
InChIKeyXTFSJQXKPVGMBH-UHFFFAOYSA-N
XLogP1.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.46
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

5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
CID 117096019
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
CID 117096010
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026
5-amino-2-(thietan-3-yl)benzoic acid
CID 84677079
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
5-amino-2-cyclohexyloxybenzamide
CID 55125066
2-acetyloxy-5-aminobenzoic acid
CID 13140652
5-amino-2-(2-cyanocyclohexyl)oxybenzoic acid
CID 117096013
5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 143086876

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(thietan-3-yloxy)benzoic acid?
The IUPAC name of 5-amino-2-(thietan-3-yloxy)benzoic acid (CID 84689823) is 5-amino-2-(thietan-3-yloxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(thietan-3-yloxy)benzoic acid?
The canonical SMILES for 5-amino-2-(thietan-3-yloxy)benzoic acid is Nc1ccc(OC2CSC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(thietan-3-yloxy)benzoic acid?
The InChIKey is XTFSJQXKPVGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-6-1-2-9(8(3-6)10(12)13)14-7-4-15-5-7/h1-3,7H,4-5,11H2,(H,12,13).
What are the key properties of 5-amino-2-(thietan-3-yloxy)benzoic acid?
5-amino-2-(thietan-3-yloxy)benzoic acid has a molecular weight of 225.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(thietan-3-yloxy)benzoic acid is sourced from PubChem (CID 84689823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).