4-methoxy-1,3-benzoxathiol-2-one

C8H6O3S — CID 12563343

IUPAC4-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cccc2oc(=O)sc12
InChIInChI=1S/C8H6O3S/c1-10-5-3-2-4-6-7(5)12-8(9)11-6/h2-4H,1H3
InChIKeyZRDULFYGXFUOLB-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.86
Rot. Bonds1

About 4-methoxy-1,3-benzoxathiol-2-one

4-methoxy-1,3-benzoxathiol-2-one (PubChem CID 12563343) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 4-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-methoxy-1,3-benzoxathiol-2-one
PubChem CID12563343
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name4-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cccc2oc(=O)sc12
InChIInChI=1S/C8H6O3S/c1-10-5-3-2-4-6-7(5)12-8(9)11-6/h2-4H,1H3
InChIKeyZRDULFYGXFUOLB-UHFFFAOYSA-N
XLogP1.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminopropyl)-1,3-benzoxathiol-2-one
CID 117298737
4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one
CID 117322071
4-(1-hydroxycyclopropyl)-1,3-benzoxathiol-2-one
CID 117297345
3,4,5-trimethoxychromen-2-one
CID 19930053
5-methoxy-4-methylchromen-2-one
CID 11286956
2-amino-5-methoxychromen-4-one
CID 134860119
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
3-chloro-5-methoxychromen-2-one
CID 165356903
8-methoxy-1,3-benzodioxin-4-one
CID 141355094
7-methoxy-1,2-benzothiazol-3-one
CID 119088024
4-methoxybenzo[b]oxanthrene-6,11-dione
CID 14811969
4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
CID 117337739

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 4-methoxy-1,3-benzoxathiol-2-one (CID 12563343) is 4-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-methoxy-1,3-benzoxathiol-2-one is COc1cccc2oc(=O)sc12.
What is the InChIKey of 4-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is ZRDULFYGXFUOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c1-10-5-3-2-4-6-7(5)12-8(9)11-6/h2-4H,1H3.
What are the key properties of 4-methoxy-1,3-benzoxathiol-2-one?
4-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 182.20 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 12563343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).