3-amino-2-(chloromethyl)-1-benzothiophen-4-ol

C9H8ClNOS — CID 131215373

IUPAC3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
SMILESNc1c(CCl)sc2cccc(O)c12
InChIInChI=1S/C9H8ClNOS/c10-4-7-9(11)8-5(12)2-1-3-6(8)13-7/h1-3,12H,4,11H2
InChIKeyWDZBNGZYHFKHBG-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.93
Rot. Bonds1

About 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol

3-amino-2-(chloromethyl)-1-benzothiophen-4-ol (PubChem CID 131215373) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
PubChem CID131215373
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
SMILESNc1c(CCl)sc2cccc(O)c12
InChIInChI=1S/C9H8ClNOS/c10-4-7-9(11)8-5(12)2-1-3-6(8)13-7/h1-3,12H,4,11H2
InChIKeyWDZBNGZYHFKHBG-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'}

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Related Compounds

2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
(3-amino-4-chloro-1-benzothiophen-2-yl)methanol
CID 131030958
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
3-bromo-2-ethyl-1-benzothiophen-4-ol
CID 22737147
4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
CID 130820859
3-chloro-2-sulfanyl-1-benzothiophen-4-ol
CID 130885344
2-(chloromethyl)-4-methyl-1-benzothiophene-3-carbonitrile
CID 130885331
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
2-amino-3-chlorophenol
CID 19828962
3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
CID 130855027
(4-bromo-3-chloro-1-benzothiophen-2-yl)methanol
CID 130821214
4-chloro-2-methyl-1-benzothiophen-3-ol
CID 130793528

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol?
The IUPAC name of 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol (CID 131215373) is 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol.
What is the SMILES notation for 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol?
The canonical SMILES for 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol is Nc1c(CCl)sc2cccc(O)c12.
What is the InChIKey of 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol?
The InChIKey is WDZBNGZYHFKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-4-7-9(11)8-5(12)2-1-3-6(8)13-7/h1-3,12H,4,11H2.
What are the key properties of 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol?
3-amino-2-(chloromethyl)-1-benzothiophen-4-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 3-amino-2-(chloromethyl)-1-benzothiophen-4-ol is sourced from PubChem (CID 131215373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).