1,1-dioxo-1-benzothiophen-6-amine

C8H7NO2S — CID 2779855

IUPAC1,1-dioxo-1-benzothiophen-6-amine
SMILESNc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2
InChIKeyKRUCRVZSHWOMHC-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.03
Rot. Bonds

About 1,1-dioxo-1-benzothiophen-6-amine

1,1-dioxo-1-benzothiophen-6-amine (PubChem CID 2779855) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 1,1-dioxo-1-benzothiophen-6-amine.

Molecular Properties

Compound Name1,1-dioxo-1-benzothiophen-6-amine
PubChem CID2779855
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name1,1-dioxo-1-benzothiophen-6-amine
SMILESNc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2
InChIKeyKRUCRVZSHWOMHC-UHFFFAOYSA-N
XLogP1.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1-benzothiophen-6-amine?
The IUPAC name of 1,1-dioxo-1-benzothiophen-6-amine (CID 2779855) is 1,1-dioxo-1-benzothiophen-6-amine.
What is the SMILES notation for 1,1-dioxo-1-benzothiophen-6-amine?
The canonical SMILES for 1,1-dioxo-1-benzothiophen-6-amine is Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of 1,1-dioxo-1-benzothiophen-6-amine?
The InChIKey is KRUCRVZSHWOMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2.
What are the key properties of 1,1-dioxo-1-benzothiophen-6-amine?
1,1-dioxo-1-benzothiophen-6-amine has a molecular weight of 181.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1-benzothiophen-6-amine is sourced from PubChem (CID 2779855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).