5-hydroxy-4-methyl-1,3-benzoxathiol-2-one

C8H6O3S — CID 56736952

IUPAC5-hydroxy-4-methyl-1,3-benzoxathiol-2-one
SMILESCc1c(O)ccc2oc(=O)sc12
InChIInChI=1S/C8H6O3S/c1-4-5(9)2-3-6-7(4)12-8(10)11-6/h2-3,9H,1H3
InChIKeyZDNMQXFMPNIJGO-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.87
Rot. Bonds

About 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one

5-hydroxy-4-methyl-1,3-benzoxathiol-2-one (PubChem CID 56736952) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methyl-1,3-benzoxathiol-2-one
PubChem CID56736952
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name5-hydroxy-4-methyl-1,3-benzoxathiol-2-one
SMILESCc1c(O)ccc2oc(=O)sc12
InChIInChI=1S/C8H6O3S/c1-4-5(9)2-3-6-7(4)12-8(10)11-6/h2-3,9H,1H3
InChIKeyZDNMQXFMPNIJGO-UHFFFAOYSA-N
XLogP1.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one (CID 56736952) is 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one is Cc1c(O)ccc2oc(=O)sc12.
What is the InChIKey of 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one?
The InChIKey is ZDNMQXFMPNIJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c1-4-5(9)2-3-6-7(4)12-8(10)11-6/h2-3,9H,1H3.
What are the key properties of 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one?
5-hydroxy-4-methyl-1,3-benzoxathiol-2-one has a molecular weight of 182.20 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-1,3-benzoxathiol-2-one is sourced from PubChem (CID 56736952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).