7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane

C18H23NO3S — CID 172570641

IUPAC7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
SMILESCC.CCC.Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C13H9NO3S.C3H8.C2H6/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;1-3-2;1-2/h1-6,15H,14H2;3H2,1-2H3;1-2H3
InChIKeyILNGCNYQFODYGQ-UHFFFAOYSA-N
MW333.45 g/mol
LogP5.25
Rot. Bonds1

About 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane

7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane (PubChem CID 172570641) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane.

Molecular Properties

Compound Name7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
PubChem CID172570641
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
SMILESCC.CCC.Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C13H9NO3S.C3H8.C2H6/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;1-3-2;1-2/h1-6,15H,14H2;3H2,1-2H3;1-2H3
InChIKeyILNGCNYQFODYGQ-UHFFFAOYSA-N
XLogP5.25
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane 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

5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938783
5-Hydroxy-7-(2-nitrophenyl)-1,3-benzoxathiol-2-one
CID 941821
(2Z)-2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]ethanamide
CID 1555136
5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiole-2-thione
CID 129747227
9-Amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
CID 89343461
6-Amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
CID 89343686
4-(4,7-Dimethoxy-3-methyl-1-benzothiophen-2-yl)aniline
CID 156464984
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570642
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
CID 172570645
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
CID 172570646
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane?
The IUPAC name of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane (CID 172570641) is 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane.
What is the SMILES notation for 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane?
The canonical SMILES for 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane is CC.CCC.Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane?
The InChIKey is ILNGCNYQFODYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S.C3H8.C2H6/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;1-3-2;1-2/h1-6,15H,14H2;3H2,1-2H3;1-2H3.
What are the key properties of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane?
7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane has a molecular weight of 333.45 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane is sourced from PubChem (CID 172570641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).