2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine

C14H21NO2S — CID 62505367

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H21NO2S/c1-10(2)7-11(8-15)13-9-18(16,17)14-6-4-3-5-12(13)14/h3-6,10-11,13H,7-9,15H2,1-2H3
InChIKeyQQHBVQXXMCBNLR-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.18
Rot. Bonds4

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine (PubChem CID 62505367) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
PubChem CID62505367
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H21NO2S/c1-10(2)7-11(8-15)13-9-18(16,17)14-6-4-3-5-12(13)14/h3-6,10-11,13H,7-9,15H2,1-2H3
InChIKeyQQHBVQXXMCBNLR-UHFFFAOYSA-N
XLogP2.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine (CID 62505367) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine is CC(C)CC(CN)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine?
The InChIKey is QQHBVQXXMCBNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)7-11(8-15)13-9-18(16,17)14-6-4-3-5-12(13)14/h3-6,10-11,13H,7-9,15H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine is sourced from PubChem (CID 62505367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).