methyl 1,3-benzoxathiole-2-carboxylate

C9H8O3S — CID 15304871

IUPACmethyl 1,3-benzoxathiole-2-carboxylate
SMILESCOC(=O)C1Oc2ccccc2S1
InChIInChI=1S/C9H8O3S/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3
InChIKeyCWRZMPPIAJBYQR-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.67
Rot. Bonds1

About methyl 1,3-benzoxathiole-2-carboxylate

methyl 1,3-benzoxathiole-2-carboxylate (PubChem CID 15304871) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is methyl 1,3-benzoxathiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-benzoxathiole-2-carboxylate
PubChem CID15304871
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Namemethyl 1,3-benzoxathiole-2-carboxylate
SMILESCOC(=O)C1Oc2ccccc2S1
InChIInChI=1S/C9H8O3S/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3
InChIKeyCWRZMPPIAJBYQR-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-benzoxathiole-2-carboxylate?
The IUPAC name of methyl 1,3-benzoxathiole-2-carboxylate (CID 15304871) is methyl 1,3-benzoxathiole-2-carboxylate.
What is the SMILES notation for methyl 1,3-benzoxathiole-2-carboxylate?
The canonical SMILES for methyl 1,3-benzoxathiole-2-carboxylate is COC(=O)C1Oc2ccccc2S1.
What is the InChIKey of methyl 1,3-benzoxathiole-2-carboxylate?
The InChIKey is CWRZMPPIAJBYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3.
What are the key properties of methyl 1,3-benzoxathiole-2-carboxylate?
methyl 1,3-benzoxathiole-2-carboxylate has a molecular weight of 196.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-benzoxathiole-2-carboxylate is sourced from PubChem (CID 15304871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).