N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C16H25NO2S — CID 115567312

IUPACN-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCCCCCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H25NO2S/c1-2-3-4-5-6-9-12-17-15-13-20(18,19)16-11-8-7-10-14(15)16/h7-8,10-11,15,17H,2-6,9,12-13H2,1H3
InChIKeySTWATMFGLHZASV-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.47
Rot. Bonds8

About N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 115567312) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID115567312
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCCCCCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H25NO2S/c1-2-3-4-5-6-9-12-17-15-13-20(18,19)16-11-8-7-10-14(15)16/h7-8,10-11,15,17H,2-6,9,12-13H2,1H3
InChIKeySTWATMFGLHZASV-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
N-(3-morpholin-4-ylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522982
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571
1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 64531426
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 80682562
N-(cyclopentylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522988
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 55033645

Frequently Asked Questions

What is the IUPAC name of N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 115567312) is N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is CCCCCCCCNC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is STWATMFGLHZASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-2-3-4-5-6-9-12-17-15-13-20(18,19)16-11-8-7-10-14(15)16/h7-8,10-11,15,17H,2-6,9,12-13H2,1H3.
What are the key properties of N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 295.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 115567312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).