1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine

C13H19NOS2 — CID 81194914

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine
SMILESCCC(N)CS(=O)CC1CSc2ccccc21
InChIInChI=1S/C13H19NOS2/c1-2-11(14)9-17(15)8-10-7-16-13-6-4-3-5-12(10)13/h3-6,10-11H,2,7-9,14H2,1H3
InChIKeyQXVBVPMLWUKMJW-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.36
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine

1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine (PubChem CID 81194914) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine
PubChem CID81194914
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine
SMILESCCC(N)CS(=O)CC1CSc2ccccc21
InChIInChI=1S/C13H19NOS2/c1-2-11(14)9-17(15)8-10-7-16-13-6-4-3-5-12(10)13/h3-6,10-11H,2,7-9,14H2,1H3
InChIKeyQXVBVPMLWUKMJW-UHFFFAOYSA-N
XLogP2.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79220831
N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
CID 80691843
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235
1-cyclopropyl-3-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 79220653
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanamine
CID 79223193

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine (CID 81194914) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine is CCC(N)CS(=O)CC1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine?
The InChIKey is QXVBVPMLWUKMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-2-11(14)9-17(15)8-10-7-16-13-6-4-3-5-12(10)13/h3-6,10-11H,2,7-9,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine?
1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine has a molecular weight of 269.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine is sourced from PubChem (CID 81194914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).