N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine

C12H15NO3S — CID 80713583

IUPACN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine
SMILESO=S1(=O)CC(NC2CCOC2)c2ccccc21
InChIInChI=1S/C12H15NO3S/c14-17(15)8-11(13-9-5-6-16-7-9)10-3-1-2-4-12(10)17/h1-4,9,11,13H,5-8H2
InChIKeyNGAJMXHGRVPYAG-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.89
Rot. Bonds2

About N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine (PubChem CID 80713583) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine
PubChem CID80713583
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine
SMILESO=S1(=O)CC(NC2CCOC2)c2ccccc21
InChIInChI=1S/C12H15NO3S/c14-17(15)8-11(13-9-5-6-16-7-9)10-3-1-2-4-12(10)17/h1-4,9,11,13H,5-8H2
InChIKeyNGAJMXHGRVPYAG-UHFFFAOYSA-N
XLogP0.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine (CID 80713583) is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine is O=S1(=O)CC(NC2CCOC2)c2ccccc21.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine?
The InChIKey is NGAJMXHGRVPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-17(15)8-11(13-9-5-6-16-7-9)10-3-1-2-4-12(10)17/h1-4,9,11,13H,5-8H2.
What are the key properties of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine?
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine has a molecular weight of 253.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine is sourced from PubChem (CID 80713583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).