1-(1-benzothiophen-3-yl)but-3-en-1-amine

C12H13NS — CID 112693252

IUPAC1-(1-benzothiophen-3-yl)but-3-en-1-amine
SMILESC=CCC(N)c1csc2ccccc12
InChIInChI=1S/C12H13NS/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h2-4,6-8,11H,1,5,13H2
InChIKeyLEELTQYMQZFKIQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.48
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)but-3-en-1-amine

1-(1-benzothiophen-3-yl)but-3-en-1-amine (PubChem CID 112693252) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)but-3-en-1-amine
PubChem CID112693252
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-(1-benzothiophen-3-yl)but-3-en-1-amine
SMILESC=CCC(N)c1csc2ccccc12
InChIInChI=1S/C12H13NS/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h2-4,6-8,11H,1,5,13H2
InChIKeyLEELTQYMQZFKIQ-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171205013
(1S)-1-(1-benzothiophen-3-yl)pent-4-en-1-amine;hydrochloride
CID 171224605
1-(1-benzothiophen-3-yl)but-3-enylhydrazine
CID 105289618
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
(1S)-1-(1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 29081655
1-(1-benzothiophen-3-yl)-3,4,4-trimethylpentan-1-amine
CID 63833767
(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine
CID 171224591
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
1-(1-benzothiophen-3-yl)hex-5-en-1-ol
CID 115804490
1-(1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanamine
CID 43150893
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)but-3-en-1-amine?
The IUPAC name of 1-(1-benzothiophen-3-yl)but-3-en-1-amine (CID 112693252) is 1-(1-benzothiophen-3-yl)but-3-en-1-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)but-3-en-1-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)but-3-en-1-amine is C=CCC(N)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)but-3-en-1-amine?
The InChIKey is LEELTQYMQZFKIQ-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/h2-4,6-8,11H,1,5,13H2.
What are the key properties of 1-(1-benzothiophen-3-yl)but-3-en-1-amine?
1-(1-benzothiophen-3-yl)but-3-en-1-amine has a molecular weight of 203.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)but-3-en-1-amine is sourced from PubChem (CID 112693252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).