(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride

C12H14ClNS — CID 171205013

IUPAC(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1csc2ccccc12.Cl
InChIInChI=1S/C12H13NS.ClH/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12;/h2-4,6-8,11H,1,5,13H2;1H/t11-;/m1./s1
InChIKeyAMWOFKYLWVJLFI-RFVHGSKJSA-N
MW239.77 g/mol
LogP3.90
Rot. Bonds3

About (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride

(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride (PubChem CID 171205013) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
PubChem CID171205013
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1csc2ccccc12.Cl
InChIInChI=1S/C12H13NS.ClH/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12;/h2-4,6-8,11H,1,5,13H2;1H/t11-;/m1./s1
InChIKeyAMWOFKYLWVJLFI-RFVHGSKJSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride 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-(1-benzothiophen-3-yl)but-3-en-1-amine
CID 112693252
(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
4-[(1R)-1-aminobut-3-enyl]naphthalen-1-ol;hydrochloride
CID 171208887
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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride (CID 171205013) is (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1csc2ccccc12.Cl.
What is the InChIKey of (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride?
The InChIKey is AMWOFKYLWVJLFI-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H13NS.ClH/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12;/h2-4,6-8,11H,1,5,13H2;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride?
(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride has a molecular weight of 239.77 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).