1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine

C14H19NS — CID 105179531

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine
SMILESC#CCCCC(N)C1CCCc2sccc21
InChIInChI=1S/C14H19NS/c1-2-3-4-7-13(15)11-6-5-8-14-12(11)9-10-16-14/h1,9-11,13H,3-8,15H2
InChIKeyOYNKHAFFRVWCMG-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.30
Rot. Bonds4

About 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine (PubChem CID 105179531) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine
PubChem CID105179531
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine
SMILESC#CCCCC(N)C1CCCc2sccc21
InChIInChI=1S/C14H19NS/c1-2-3-4-7-13(15)11-6-5-8-14-12(11)9-10-16-14/h1,9-11,13H,3-8,15H2
InChIKeyOYNKHAFFRVWCMG-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.30
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'}

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)octan-1-amine
CID 105124704
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-4-yn-1-amine
CID 105181415
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065
2-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105088537
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105091084
(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine
CID 129016132
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-ol
CID 105083105
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hexan-1-ol
CID 105086077
2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105131837
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
(4-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105188419

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine (CID 105179531) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine is C#CCCCC(N)C1CCCc2sccc21.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine?
The InChIKey is OYNKHAFFRVWCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-2-3-4-7-13(15)11-6-5-8-14-12(11)9-10-16-14/h1,9-11,13H,3-8,15H2.
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine?
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine has a molecular weight of 233.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine is sourced from PubChem (CID 105179531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).