7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol

C9H6ClFOS — CID 131060182

IUPAC7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol
SMILESOc1ccc(CCl)c2scc(F)c12
InChIInChI=1S/C9H6ClFOS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4,12H,3H2
InChIKeyDBNQTINLVNVKBB-UHFFFAOYSA-N
MW216.66 g/mol
LogP3.48
Rot. Bonds1

About 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol

7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol (PubChem CID 131060182) has the molecular formula C9H6ClFOS and a molecular weight of 216.66 g/mol. Its IUPAC name is 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol
PubChem CID131060182
Molecular FormulaC9H6ClFOS
Molecular Weight216.66 g/mol
Exact Mass215.98
IUPAC Name7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol
SMILESOc1ccc(CCl)c2scc(F)c12
InChIInChI=1S/C9H6ClFOS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4,12H,3H2
InChIKeyDBNQTINLVNVKBB-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
7-(chloromethyl)-4-fluoro-3-methoxy-1-benzothiophene
CID 131146423
7-(hydroxymethyl)-1-benzothiophene-3,4-diol
CID 130803250
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid
CID 91292281
3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
CID 130969549
4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131146675
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
3-bromo-4-fluoro-1-benzothiophen-7-ol
CID 131053544
4-(chloromethyl)-3-fluorophenol
CID 54246792
4-(bromomethyl)-3-chloro-1-benzothiophen-7-ol
CID 130792308
7-(chloromethyl)-6-ethyl-1-benzothiophen-3-ol
CID 130987982
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol?
The IUPAC name of 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol (CID 131060182) is 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol.
What is the SMILES notation for 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol?
The canonical SMILES for 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol is Oc1ccc(CCl)c2scc(F)c12.
What is the InChIKey of 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol?
The InChIKey is DBNQTINLVNVKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFOS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4,12H,3H2.
What are the key properties of 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol?
7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol has a molecular weight of 216.66 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol is sourced from PubChem (CID 131060182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).