4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine

C11H12ClNS — CID 130839166

IUPAC4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
SMILESCCc1csc2ccc(N)c(CCl)c12
InChIInChI=1S/C11H12ClNS/c1-2-7-6-14-10-4-3-9(13)8(5-12)11(7)10/h3-4,6H,2,5,13H2,1H3
InChIKeyUYHIPSQZNNQPLN-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.78
Rot. Bonds2

About 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine

4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine (PubChem CID 130839166) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
PubChem CID130839166
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
SMILESCCc1csc2ccc(N)c(CCl)c12
InChIInChI=1S/C11H12ClNS/c1-2-7-6-14-10-4-3-9(13)8(5-12)11(7)10/h3-4,6H,2,5,13H2,1H3
InChIKeyUYHIPSQZNNQPLN-UHFFFAOYSA-N
XLogP3.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-fluoro-1-benzothiophen-5-amine
CID 130956296
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131123869
3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
CID 130826444
6-(bromomethyl)-3-ethyl-1-benzothiophen-4-amine
CID 131138124
3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 131223357
3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile
CID 130951900
3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
CID 130969549
5-ethyl-4-fluoro-3-iodo-1-benzothiophene
CID 130870716
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
2-(chloromethyl)benzo[f]thiochromen-1-one
CID 15235366
5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene
CID 130884238

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine?
The IUPAC name of 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine (CID 130839166) is 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine.
What is the SMILES notation for 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine?
The canonical SMILES for 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine is CCc1csc2ccc(N)c(CCl)c12.
What is the InChIKey of 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine?
The InChIKey is UYHIPSQZNNQPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-2-7-6-14-10-4-3-9(13)8(5-12)11(7)10/h3-4,6H,2,5,13H2,1H3.
What are the key properties of 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine?
4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine has a molecular weight of 225.74 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine is sourced from PubChem (CID 130839166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).