methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate

C11H13NO3S — CID 112580220

IUPACmethyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1SC1COC1
InChIInChI=1S/C11H13NO3S/c1-14-11(13)8-3-2-4-9(12)10(8)16-7-5-15-6-7/h2-4,7H,5-6,12H2,1H3
InChIKeyLJWNLRMGQWXUAN-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.55
Rot. Bonds3

About methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate

methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate (PubChem CID 112580220) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
PubChem CID112580220
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1SC1COC1
InChIInChI=1S/C11H13NO3S/c1-14-11(13)8-3-2-4-9(12)10(8)16-7-5-15-6-7/h2-4,7H,5-6,12H2,1H3
InChIKeyLJWNLRMGQWXUAN-UHFFFAOYSA-N
XLogP1.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
CID 112580224
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
CID 115935922
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
CID 112580023

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate (CID 112580220) is methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate is COC(=O)c1cccc(N)c1SC1COC1.
What is the InChIKey of methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate?
The InChIKey is LJWNLRMGQWXUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-14-11(13)8-3-2-4-9(12)10(8)16-7-5-15-6-7/h2-4,7H,5-6,12H2,1H3.
What are the key properties of methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate?
methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate has a molecular weight of 239.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate is sourced from PubChem (CID 112580220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).