6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine

C11H12ClNS — CID 130866214

IUPAC6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine
SMILESCCc1cc2cc(N)sc2cc1CCl
InChIInChI=1S/C11H12ClNS/c1-2-7-3-8-5-11(13)14-10(8)4-9(7)6-12/h3-5H,2,6,13H2,1H3
InChIKeyDXJVZORBVYWWGP-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.78
Rot. Bonds2

About 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine

6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine (PubChem CID 130866214) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine.

Molecular Properties

Compound Name6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine
PubChem CID130866214
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine
SMILESCCc1cc2cc(N)sc2cc1CCl
InChIInChI=1S/C11H12ClNS/c1-2-7-3-8-5-11(13)14-10(8)4-9(7)6-12/h3-5H,2,6,13H2,1H3
InChIKeyDXJVZORBVYWWGP-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine?
The IUPAC name of 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine (CID 130866214) is 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine.
What is the SMILES notation for 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine?
The canonical SMILES for 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine is CCc1cc2cc(N)sc2cc1CCl.
What is the InChIKey of 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine?
The InChIKey is DXJVZORBVYWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-2-7-3-8-5-11(13)14-10(8)4-9(7)6-12/h3-5H,2,6,13H2,1H3.
What are the key properties of 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine?
6-(chloromethyl)-5-ethyl-1-benzothiophen-2-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 6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine is sourced from PubChem (CID 130866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).