7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane

C15H14ClNO3S — CID 172570646

IUPAC7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
SMILESCCCl.Nc1cccc(-c2cc(O)cc3sc(=O)oc23)c1
InChIInChI=1S/C13H9NO3S.C2H5Cl/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;1-2-3/h1-6,15H,14H2;2H2,1H3
InChIKeyOREHJRSUGIMJDY-UHFFFAOYSA-N
MW323.80 g/mol
LogP4.05
Rot. Bonds1

About 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane

7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane (PubChem CID 172570646) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane.

Molecular Properties

Compound Name7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
PubChem CID172570646
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
SMILESCCCl.Nc1cccc(-c2cc(O)cc3sc(=O)oc23)c1
InChIInChI=1S/C13H9NO3S.C2H5Cl/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;1-2-3/h1-6,15H,14H2;2H2,1H3
InChIKeyOREHJRSUGIMJDY-UHFFFAOYSA-N
XLogP4.05
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane 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
Benz[d]oxatiolane-2-thione, 5-hydroxy-7-(3-nitrophenyl)-
CID 627708
9-Amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
CID 89343461
6-Amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
CID 89343686
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
CID 172570641
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570642
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648
2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570650
Chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
CID 172570652
5-Hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938890

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane?
The IUPAC name of 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane (CID 172570646) is 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane.
What is the SMILES notation for 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane?
The canonical SMILES for 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane is CCCl.Nc1cccc(-c2cc(O)cc3sc(=O)oc23)c1.
What is the InChIKey of 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane?
The InChIKey is OREHJRSUGIMJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S.C2H5Cl/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;1-2-3/h1-6,15H,14H2;2H2,1H3.
What are the key properties of 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane?
7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane has a molecular weight of 323.80 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane is sourced from PubChem (CID 172570646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).