6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one

C11H12O4S — CID 117353194

IUPAC6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1CC(C)O
InChIInChI=1S/C11H12O4S/c1-6(12)3-7-4-9-10(5-8(7)14-2)16-11(13)15-9/h4-6,12H,3H2,1-2H3
InChIKeyFCNVBDXYLWPGIT-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.79
Rot. Bonds3

About 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one

6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one (PubChem CID 117353194) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one
PubChem CID117353194
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1CC(C)O
InChIInChI=1S/C11H12O4S/c1-6(12)3-7-4-9-10(5-8(7)14-2)16-11(13)15-9/h4-6,12H,3H2,1-2H3
InChIKeyFCNVBDXYLWPGIT-UHFFFAOYSA-N
XLogP1.79
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one (CID 117353194) is 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one is COc1cc2sc(=O)oc2cc1CC(C)O.
What is the InChIKey of 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is FCNVBDXYLWPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-6(12)3-7-4-9-10(5-8(7)14-2)16-11(13)15-9/h4-6,12H,3H2,1-2H3.
What are the key properties of 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one?
6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 240.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117353194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).