[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol

C10H10ClNOS — CID 130803466

IUPAC[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
SMILESNc1c(CO)cc(CCl)c2sccc12
InChIInChI=1S/C10H10ClNOS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3,13H,4-5,12H2
InChIKeyXNNIWQGXTBXSCJ-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.71
Rot. Bonds2

About [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol

[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol (PubChem CID 130803466) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol.

Molecular Properties

Compound Name[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
PubChem CID130803466
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
SMILESNc1c(CO)cc(CCl)c2sccc12
InChIInChI=1S/C10H10ClNOS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3,13H,4-5,12H2
InChIKeyXNNIWQGXTBXSCJ-UHFFFAOYSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol?
The IUPAC name of [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol (CID 130803466) is [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol.
What is the SMILES notation for [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol?
The canonical SMILES for [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol is Nc1c(CO)cc(CCl)c2sccc12.
What is the InChIKey of [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol?
The InChIKey is XNNIWQGXTBXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-4-6-3-7(5-13)9(12)8-1-2-14-10(6)8/h1-3,13H,4-5,12H2.
What are the key properties of [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol?
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol has a molecular weight of 227.72 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol is sourced from PubChem (CID 130803466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).