1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone

C10H11NOS — CID 112712759

IUPAC1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone
SMILESNCC(=O)C1=CC2C=CSC2C=C1
InChIInChI=1S/C10H11NOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5,8,10H,6,11H2
InChIKeyUOKWQJGCRPYIGX-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.26
Rot. Bonds2

About 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone

1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone (PubChem CID 112712759) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone
PubChem CID112712759
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone
SMILESNCC(=O)C1=CC2C=CSC2C=C1
InChIInChI=1S/C10H11NOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5,8,10H,6,11H2
InChIKeyUOKWQJGCRPYIGX-UHFFFAOYSA-N
XLogP1.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone?
The IUPAC name of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone (CID 112712759) is 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone.
What is the SMILES notation for 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone?
The canonical SMILES for 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone is NCC(=O)C1=CC2C=CSC2C=C1.
What is the InChIKey of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone?
The InChIKey is UOKWQJGCRPYIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5,8,10H,6,11H2.
What are the key properties of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone?
1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone has a molecular weight of 193.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone is sourced from PubChem (CID 112712759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).