1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine

C14H17NS — CID 105179456

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine
SMILESC#CCCCC(N)C1Cc2ccccc2S1
InChIInChI=1S/C14H17NS/c1-2-3-4-8-12(15)14-10-11-7-5-6-9-13(11)16-14/h1,5-7,9,12,14H,3-4,8,10,15H2
InChIKeyRICDUWFLGAUVMG-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.83
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine

1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine (PubChem CID 105179456) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine
PubChem CID105179456
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine
SMILESC#CCCCC(N)C1Cc2ccccc2S1
InChIInChI=1S/C14H17NS/c1-2-3-4-8-12(15)14-10-11-7-5-6-9-13(11)16-14/h1,5-7,9,12,14H,3-4,8,10,15H2
InChIKeyRICDUWFLGAUVMG-UHFFFAOYSA-N
XLogP2.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methoxybutan-1-amine
CID 105190083
1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-en-1-amine
CID 105152981
1-(2,3-dihydro-1-benzothiophen-2-yl)pent-4-yn-1-ol
CID 105098639
1-(2,3-dihydro-1-benzothiophen-2-yl)oct-7-en-1-amine
CID 107012061
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029885
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 105169029
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(furan-2-yl)ethanamine
CID 105177243
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 105152342
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105137669
1-(2,3-dihydro-1-benzothiophen-2-yl)hex-4-ynylhydrazine
CID 105334973
1-(2,3-dihydro-1-benzothiophen-2-yl)-2,4-dimethylpentan-1-amine
CID 114285063
2-(5-chloro-2-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105137284

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine (CID 105179456) is 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine is C#CCCCC(N)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine?
The InChIKey is RICDUWFLGAUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-2-3-4-8-12(15)14-10-11-7-5-6-9-13(11)16-14/h1,5-7,9,12,14H,3-4,8,10,15H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine?
1-(2,3-dihydro-1-benzothiophen-2-yl)hex-5-yn-1-amine has a molecular weight of 231.36 g/mol, XLogP of 2.83, 4 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-2-yl)hex-5-yn-1-amine is sourced from PubChem (CID 105179456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).