1-benzothiophen-3-yl(chloro)methanamine

C9H8ClNS — CID 116947843

IUPAC1-benzothiophen-3-yl(chloro)methanamine
SMILESNC(Cl)c1csc2ccccc12
InChIInChI=1S/C9H8ClNS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H,11H2
InChIKeyZAJOSGXOEHNWFS-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.10
Rot. Bonds1

About 1-benzothiophen-3-yl(chloro)methanamine

1-benzothiophen-3-yl(chloro)methanamine (PubChem CID 116947843) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 1-benzothiophen-3-yl(chloro)methanamine.

Molecular Properties

Compound Name1-benzothiophen-3-yl(chloro)methanamine
PubChem CID116947843
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name1-benzothiophen-3-yl(chloro)methanamine
SMILESNC(Cl)c1csc2ccccc12
InChIInChI=1S/C9H8ClNS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H,11H2
InChIKeyZAJOSGXOEHNWFS-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-benzothiophen-3-yl(chloro)methanamine 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

3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
CID 43150910
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
3-(dibromomethyl)-1-benzothiophene
CID 175195145
2-amino-1-(1-benzothiophen-3-yl)ethanethiol
CID 116868698
1-benzothiophen-3-yl-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400623
(S)-1-benzothiophen-3-yl(cyclopropyl)methanamine;hydrochloride
CID 171224597
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
(1S)-1-(1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 29081655
1-benzothiophen-3-yl-(2,6-difluorophenyl)methanamine
CID 43150877
1-(1-benzothiophen-3-yl)but-3-en-1-amine
CID 112693252

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl(chloro)methanamine?
The IUPAC name of 1-benzothiophen-3-yl(chloro)methanamine (CID 116947843) is 1-benzothiophen-3-yl(chloro)methanamine.
What is the SMILES notation for 1-benzothiophen-3-yl(chloro)methanamine?
The canonical SMILES for 1-benzothiophen-3-yl(chloro)methanamine is NC(Cl)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl(chloro)methanamine?
The InChIKey is ZAJOSGXOEHNWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H,11H2.
What are the key properties of 1-benzothiophen-3-yl(chloro)methanamine?
1-benzothiophen-3-yl(chloro)methanamine has a molecular weight of 197.69 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl(chloro)methanamine is sourced from PubChem (CID 116947843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).