1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine

C12H15NO2S2 — CID 117172637

IUPAC1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
SMILESCC(C)SCC1=Cc2c(N)cccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S2/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8H,7,13H2,1-2H3
InChIKeyKKZWIIHUMTVAIB-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.54
Rot. Bonds3

About 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine

1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine (PubChem CID 117172637) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine.

Molecular Properties

Compound Name1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
PubChem CID117172637
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
SMILESCC(C)SCC1=Cc2c(N)cccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S2/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8H,7,13H2,1-2H3
InChIKeyKKZWIIHUMTVAIB-UHFFFAOYSA-N
XLogP2.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
The IUPAC name of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine (CID 117172637) is 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine.
What is the SMILES notation for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
The canonical SMILES for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine is CC(C)SCC1=Cc2c(N)cccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
The InChIKey is KKZWIIHUMTVAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8H,7,13H2,1-2H3.
What are the key properties of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine has a molecular weight of 269.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine is sourced from PubChem (CID 117172637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).