3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid

C13H13NO4S — CID 20887813

IUPAC3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1=CSCCO1
InChIInChI=1S/C13H13NO4S/c1-8-2-3-9(13(16)17)6-10(8)14-12(15)11-7-19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyOTLLEKOKEKDGBI-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.24
Rot. Bonds3

About 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid

3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid (PubChem CID 20887813) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid
PubChem CID20887813
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1=CSCCO1
InChIInChI=1S/C13H13NO4S/c1-8-2-3-9(13(16)17)6-10(8)14-12(15)11-7-19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyOTLLEKOKEKDGBI-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid (CID 20887813) is 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C1=CSCCO1.
What is the InChIKey of 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid?
The InChIKey is OTLLEKOKEKDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8-2-3-9(13(16)17)6-10(8)14-12(15)11-7-19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid?
3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid has a molecular weight of 279.32 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 3-(2,3-dihydro-1,4-oxathiine-6-carbonylamino)-4-methylbenzoic acid is sourced from PubChem (CID 20887813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).