4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one

C12H13NO2S — CID 117342575

IUPAC4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
SMILESCC1(c2cccc3oc(=O)sc23)CCCN1
InChIInChI=1S/C12H13NO2S/c1-12(6-3-7-13-12)8-4-2-5-9-10(8)16-11(14)15-9/h2,4-5,13H,3,6-7H2,1H3
InChIKeyWJMBHKMAOVUZEN-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.45
Rot. Bonds1

About 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one

4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one (PubChem CID 117342575) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
PubChem CID117342575
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one
SMILESCC1(c2cccc3oc(=O)sc23)CCCN1
InChIInChI=1S/C12H13NO2S/c1-12(6-3-7-13-12)8-4-2-5-9-10(8)16-11(14)15-9/h2,4-5,13H,3,6-7H2,1H3
InChIKeyWJMBHKMAOVUZEN-UHFFFAOYSA-N
XLogP2.45
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
The IUPAC name of 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one (CID 117342575) is 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one is CC1(c2cccc3oc(=O)sc23)CCCN1.
What is the InChIKey of 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
The InChIKey is WJMBHKMAOVUZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-12(6-3-7-13-12)8-4-2-5-9-10(8)16-11(14)15-9/h2,4-5,13H,3,6-7H2,1H3.
What are the key properties of 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one?
4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrrolidin-2-yl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117342575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).