2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid

C10H11NO3S — CID 104501173

IUPAC2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid
SMILESNc1cc(SC2COC2)ccc1C(=O)O
InChIInChI=1S/C10H11NO3S/c11-9-3-6(15-7-4-14-5-7)1-2-8(9)10(12)13/h1-3,7H,4-5,11H2,(H,12,13)
InChIKeyQKSCQVUEYOFTHC-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.46
Rot. Bonds3

About 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid

2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid (PubChem CID 104501173) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid
PubChem CID104501173
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid
SMILESNc1cc(SC2COC2)ccc1C(=O)O
InChIInChI=1S/C10H11NO3S/c11-9-3-6(15-7-4-14-5-7)1-2-8(9)10(12)13/h1-3,7H,4-5,11H2,(H,12,13)
InChIKeyQKSCQVUEYOFTHC-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

4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 79326800
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 79327378
2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 130479598
2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid
CID 107134197
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117444036
5-amino-6-(oxetan-3-ylsulfanyl)pyridine-2-carboxylic acid
CID 114409759
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid
CID 117386445
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 104529457
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid (CID 104501173) is 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid is Nc1cc(SC2COC2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid?
The InChIKey is QKSCQVUEYOFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-9-3-6(15-7-4-14-5-7)1-2-8(9)10(12)13/h1-3,7H,4-5,11H2,(H,12,13).
What are the key properties of 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid?
2-amino-4-(oxetan-3-ylsulfanyl)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 2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid is sourced from PubChem (CID 104501173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).