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

C13H15NO3S — CID 117417457

IUPAC5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1C1(C)CCCN1
InChIInChI=1S/C13H15NO3S/c1-13(4-3-5-14-13)8-6-10-11(7-9(8)16-2)18-12(15)17-10/h6-7,14H,3-5H2,1-2H3
InChIKeyBPFDCZGQHWRJQS-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.46
Rot. Bonds2

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

5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one (PubChem CID 117417457) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
PubChem CID117417457
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1C1(C)CCCN1
InChIInChI=1S/C13H15NO3S/c1-13(4-3-5-14-13)8-6-10-11(7-9(8)16-2)18-12(15)17-10/h6-7,14H,3-5H2,1-2H3
InChIKeyBPFDCZGQHWRJQS-UHFFFAOYSA-N
XLogP2.46
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.46
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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Related Compounds

4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
CID 117342575
2-(2,4-dimethoxy-5-methylphenyl)-2-methylpyrrolidine
CID 117343013
2-(2-methoxy-5-methylphenyl)-2-methylpyrrolidine
CID 66467357
5-methoxy-6-(piperazin-1-ylmethyl)-1,3-benzoxathiol-2-one
CID 117450140
2-(4,5-dimethoxy-2,3-dimethylphenyl)-2-methylpyrrolidine
CID 117377238
methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate
CID 117417258
2-(7-methoxy-2-methyl-1-benzofuran-4-yl)-2-methylpyrrolidine
CID 82622635
2-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2-methylpyrrolidine
CID 117405563
2-(3-fluoro-2,4,5-trimethoxyphenyl)-2-methylpyrrolidine
CID 117426521
2-(5-methoxy-4-methyl-2-methylsulfonylphenyl)-2-methylpyrrolidine
CID 117455699
2-(2,6-dimethoxyphenyl)-2-methylpyrrolidine
CID 116810545
2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpyrrolidine
CID 82622961

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
The IUPAC name of 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one (CID 117417457) is 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one is COc1cc2sc(=O)oc2cc1C1(C)CCCN1.
What is the InChIKey of 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
The InChIKey is BPFDCZGQHWRJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(4-3-5-14-13)8-6-10-11(7-9(8)16-2)18-12(15)17-10/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one has a molecular weight of 265.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117417457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).