4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid

C12H15NO3S — CID 107752881

IUPAC4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
SMILESCC1OCCC1Sc1cc(C(=O)O)ccc1N
InChIInChI=1S/C12H15NO3S/c1-7-10(4-5-16-7)17-11-6-8(12(14)15)2-3-9(11)13/h2-3,6-7,10H,4-5,13H2,1H3,(H,14,15)
InChIKeyCFIIGKNIVUDLMR-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.24
Rot. Bonds3

About 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid

4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid (PubChem CID 107752881) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
PubChem CID107752881
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
SMILESCC1OCCC1Sc1cc(C(=O)O)ccc1N
InChIInChI=1S/C12H15NO3S/c1-7-10(4-5-16-7)17-11-6-8(12(14)15)2-3-9(11)13/h2-3,6-7,10H,4-5,13H2,1H3,(H,14,15)
InChIKeyCFIIGKNIVUDLMR-UHFFFAOYSA-N
XLogP2.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid 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

2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 107747515
2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107747190
5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline
CID 107747628
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749969
4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
CID 107760732
3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749961
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline
CID 107747565
4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82727307
2-methyl-4-(2-methyloxolan-3-yl)sulfanylquinolin-6-amine
CID 107747606
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
The IUPAC name of 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid (CID 107752881) is 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid is CC1OCCC1Sc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
The InChIKey is CFIIGKNIVUDLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7-10(4-5-16-7)17-11-6-8(12(14)15)2-3-9(11)13/h2-3,6-7,10H,4-5,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107752881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).