[5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine

C13H18N2OS — CID 117379769

IUPAC[5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc2c(c1)OCS2
InChIInChI=1S/C13H18N2OS/c1-15-7-9(6-14)4-11(15)10-2-3-13-12(5-10)16-8-17-13/h2-3,5,9,11H,4,6-8,14H2,1H3
InChIKeyZSBBKXMYVYFPAI-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.08
Rot. Bonds2

About [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117379769) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117379769
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name[5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc2c(c1)OCS2
InChIInChI=1S/C13H18N2OS/c1-15-7-9(6-14)4-11(15)10-2-3-13-12(5-10)16-8-17-13/h2-3,5,9,11H,4,6-8,14H2,1H3
InChIKeyZSBBKXMYVYFPAI-UHFFFAOYSA-N
XLogP2.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117379769) is [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1ccc2c(c1)OCS2.
What is the InChIKey of [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is ZSBBKXMYVYFPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-15-7-9(6-14)4-11(15)10-2-3-13-12(5-10)16-8-17-13/h2-3,5,9,11H,4,6-8,14H2,1H3.
What are the key properties of [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 250.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzoxathiol-6-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117379769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).