1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine

C12H13NS — CID 105077457

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1CSc2ccccc21
InChIInChI=1S/C12H13NS/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h1,3-4,6-7,10-11H,5,8,13H2
InChIKeyWXNYSTWTFPNNDN-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.23
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine (PubChem CID 105077457) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine
PubChem CID105077457
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1CSc2ccccc21
InChIInChI=1S/C12H13NS/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h1,3-4,6-7,10-11H,5,8,13H2
InChIKeyWXNYSTWTFPNNDN-UHFFFAOYSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 105126981
2-cyclopentyl-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105138979
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-fluorophenyl)ethanamine
CID 105090261
1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine
CID 105126135
1-(2,3-dihydro-1-benzothiophen-3-yl)hex-5-en-1-amine
CID 105153134
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105167906
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105151013
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(1-methylimidazol-2-yl)ethanamine
CID 105167162
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105160973
2,3-dihydro-1-benzothiophen-3-yl(furan-3-yl)methanamine
CID 105146701
[cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methyl]hydrazine
CID 105314544
[2-(2-chlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]hydrazine
CID 105286555

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine (CID 105077457) is 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine is C#CCC(N)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine?
The InChIKey is WXNYSTWTFPNNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h1,3-4,6-7,10-11H,5,8,13H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine has a molecular weight of 203.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine is sourced from PubChem (CID 105077457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).