6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine

C9H11NO2S — CID 82373177

IUPAC6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine
SMILESCc1cc2c(cc1N)CCS2(=O)=O
InChIInChI=1S/C9H11NO2S/c1-6-4-9-7(5-8(6)10)2-3-13(9,11)12/h4-5H,2-3,10H2,1H3
InChIKeyAFJYQNWZLMVKFK-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.91
Rot. Bonds

About 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine

6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine (PubChem CID 82373177) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine
PubChem CID82373177
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine
SMILESCc1cc2c(cc1N)CCS2(=O)=O
InChIInChI=1S/C9H11NO2S/c1-6-4-9-7(5-8(6)10)2-3-13(9,11)12/h4-5H,2-3,10H2,1H3
InChIKeyAFJYQNWZLMVKFK-UHFFFAOYSA-N
XLogP0.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.91
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 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine?
The IUPAC name of 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine (CID 82373177) is 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine.
What is the SMILES notation for 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine?
The canonical SMILES for 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine is Cc1cc2c(cc1N)CCS2(=O)=O.
What is the InChIKey of 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine?
The InChIKey is AFJYQNWZLMVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6-4-9-7(5-8(6)10)2-3-13(9,11)12/h4-5H,2-3,10H2,1H3.
What are the key properties of 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine?
6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine has a molecular weight of 197.26 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine is sourced from PubChem (CID 82373177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).