7-amino-2-(chloromethyl)-1-benzothiophen-6-ol

C9H8ClNOS — CID 130803179

IUPAC7-amino-2-(chloromethyl)-1-benzothiophen-6-ol
SMILESNc1c(O)ccc2cc(CCl)sc12
InChIInChI=1S/C9H8ClNOS/c10-4-6-3-5-1-2-7(12)8(11)9(5)13-6/h1-3,12H,4,11H2
InChIKeyJIEYSETYAACMMT-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.93
Rot. Bonds1

About 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol

7-amino-2-(chloromethyl)-1-benzothiophen-6-ol (PubChem CID 130803179) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name7-amino-2-(chloromethyl)-1-benzothiophen-6-ol
PubChem CID130803179
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name7-amino-2-(chloromethyl)-1-benzothiophen-6-ol
SMILESNc1c(O)ccc2cc(CCl)sc12
InChIInChI=1S/C9H8ClNOS/c10-4-6-3-5-1-2-7(12)8(11)9(5)13-6/h1-3,12H,4,11H2
InChIKeyJIEYSETYAACMMT-UHFFFAOYSA-N
XLogP2.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol?
The IUPAC name of 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol (CID 130803179) is 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol?
The canonical SMILES for 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol is Nc1c(O)ccc2cc(CCl)sc12.
What is the InChIKey of 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol?
The InChIKey is JIEYSETYAACMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-4-6-3-5-1-2-7(12)8(11)9(5)13-6/h1-3,12H,4,11H2.
What are the key properties of 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol?
7-amino-2-(chloromethyl)-1-benzothiophen-6-ol has a molecular weight of 213.69 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(chloromethyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 130803179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).