4-(2-aminopropyl)-1,3-benzoxathiol-2-one

C10H11NO2S — CID 117298737

IUPAC4-(2-aminopropyl)-1,3-benzoxathiol-2-one
SMILESCC(N)Cc1cccc2oc(=O)sc12
InChIInChI=1S/C10H11NO2S/c1-6(11)5-7-3-2-4-8-9(7)14-10(12)13-8/h2-4,6H,5,11H2,1H3
InChIKeyYTRYCEHKVVLNHV-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.74
Rot. Bonds2

About 4-(2-aminopropyl)-1,3-benzoxathiol-2-one

4-(2-aminopropyl)-1,3-benzoxathiol-2-one (PubChem CID 117298737) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-(2-aminopropyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-(2-aminopropyl)-1,3-benzoxathiol-2-one
PubChem CID117298737
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name4-(2-aminopropyl)-1,3-benzoxathiol-2-one
SMILESCC(N)Cc1cccc2oc(=O)sc12
InChIInChI=1S/C10H11NO2S/c1-6(11)5-7-3-2-4-8-9(7)14-10(12)13-8/h2-4,6H,5,11H2,1H3
InChIKeyYTRYCEHKVVLNHV-UHFFFAOYSA-N
XLogP1.74
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 4-(2-aminopropyl)-1,3-benzoxathiol-2-one (CID 117298737) is 4-(2-aminopropyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-(2-aminopropyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-(2-aminopropyl)-1,3-benzoxathiol-2-one is CC(N)Cc1cccc2oc(=O)sc12.
What is the InChIKey of 4-(2-aminopropyl)-1,3-benzoxathiol-2-one?
The InChIKey is YTRYCEHKVVLNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6(11)5-7-3-2-4-8-9(7)14-10(12)13-8/h2-4,6H,5,11H2,1H3.
What are the key properties of 4-(2-aminopropyl)-1,3-benzoxathiol-2-one?
4-(2-aminopropyl)-1,3-benzoxathiol-2-one has a molecular weight of 209.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117298737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).