7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one

C12H13NO2S — CID 117342600

IUPAC7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(CC3CCCN3)cccc2s1
InChIInChI=1S/C12H13NO2S/c14-12-15-11-8(3-1-5-10(11)16-12)7-9-4-2-6-13-9/h1,3,5,9,13H,2,4,6-7H2
InChIKeyCCDOTSOIXWWNQG-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.15
Rot. Bonds2

About 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one

7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one (PubChem CID 117342600) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one
PubChem CID117342600
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(CC3CCCN3)cccc2s1
InChIInChI=1S/C12H13NO2S/c14-12-15-11-8(3-1-5-10(11)16-12)7-9-4-2-6-13-9/h1,3,5,9,13H,2,4,6-7H2
InChIKeyCCDOTSOIXWWNQG-UHFFFAOYSA-N
XLogP2.15
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
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2-[(3-bromo-1-benzofuran-7-yl)methyl]piperidine
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2-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 112654463
2-[(2-chloro-3-methylphenyl)methyl]pyrrolidine
CID 117299743
2-chloro-6-(pyrrolidin-2-ylmethyl)aniline
CID 105464674
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
2-[(3-methoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117455721
4-(piperidin-2-ylmethyl)-1,3-dihydroindol-2-one
CID 117332934
2-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 69169822
2-(piperidin-2-ylmethyl)aniline
CID 84662844

Frequently Asked Questions

What is the IUPAC name of 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one (CID 117342600) is 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one is O=c1oc2c(CC3CCCN3)cccc2s1.
What is the InChIKey of 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one?
The InChIKey is CCDOTSOIXWWNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-12-15-11-8(3-1-5-10(11)16-12)7-9-4-2-6-13-9/h1,3,5,9,13H,2,4,6-7H2.
What are the key properties of 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one?
7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117342600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).