6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one

C12H12ClNO4S — CID 23762590

IUPAC6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2cc(Cl)c(O)c(CN3CCOCC3)c2s1
InChIInChI=1S/C12H12ClNO4S/c13-8-5-9-11(19-12(16)18-9)7(10(8)15)6-14-1-3-17-4-2-14/h5,15H,1-4,6H2
InChIKeyNSQYDAQCYQVWLZ-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.05
Rot. Bonds2

About 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one

6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one (PubChem CID 23762590) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one
PubChem CID23762590
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2cc(Cl)c(O)c(CN3CCOCC3)c2s1
InChIInChI=1S/C12H12ClNO4S/c13-8-5-9-11(19-12(16)18-9)7(10(8)15)6-14-1-3-17-4-2-14/h5,15H,1-4,6H2
InChIKeyNSQYDAQCYQVWLZ-UHFFFAOYSA-N
XLogP2.05
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

Analyze 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one 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 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one (CID 23762590) is 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one is O=c1oc2cc(Cl)c(O)c(CN3CCOCC3)c2s1.
What is the InChIKey of 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one?
The InChIKey is NSQYDAQCYQVWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c13-8-5-9-11(19-12(16)18-9)7(10(8)15)6-14-1-3-17-4-2-14/h5,15H,1-4,6H2.
What are the key properties of 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one?
6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one has a molecular weight of 301.75 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-hydroxy-4-(morpholin-4-ylmethyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 23762590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).