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

C9H6ClFOS — CID 130970873

IUPAC3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
SMILESOc1cccc2sc(F)c(CCl)c12
InChIInChI=1S/C9H6ClFOS/c10-4-5-8-6(12)2-1-3-7(8)13-9(5)11/h1-3,12H,4H2
InChIKeyJFPQBKNEYZFAFQ-UHFFFAOYSA-N
MW216.66 g/mol
LogP3.48
Rot. Bonds1

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

3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol (PubChem CID 130970873) has the molecular formula C9H6ClFOS and a molecular weight of 216.66 g/mol. Its IUPAC name is 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
PubChem CID130970873
Molecular FormulaC9H6ClFOS
Molecular Weight216.66 g/mol
Exact Mass215.98
IUPAC Name3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
SMILESOc1cccc2sc(F)c(CCl)c12
InChIInChI=1S/C9H6ClFOS/c10-4-5-8-6(12)2-1-3-7(8)13-9(5)11/h1-3,12H,4H2
InChIKeyJFPQBKNEYZFAFQ-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

2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
CID 131215373
[4-(bromomethyl)-2-fluoro-1-benzothiophen-3-yl]methanol
CID 130792423
3-ethyl-2-methoxy-1-benzothiophen-4-ol
CID 131196111
3,4-dichloro-2-fluoro-1-benzothiophene
CID 130870260
3,4-difluoro-1-benzothiophen-2-ol
CID 131053776
4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol
CID 131146472
3-chloro-2-sulfanyl-1-benzothiophen-4-ol
CID 130885344
(4-fluoro-2-methyl-1-benzothiophen-3-yl)methanol
CID 130855351
3-(chloromethyl)-2-fluoro-5-methyl-1-benzothiophene
CID 130951803
9-chlorodibenzothiophen-4-ol
CID 166591681
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol?
The IUPAC name of 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol (CID 130970873) is 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol.
What is the SMILES notation for 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol?
The canonical SMILES for 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol is Oc1cccc2sc(F)c(CCl)c12.
What is the InChIKey of 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol?
The InChIKey is JFPQBKNEYZFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFOS/c10-4-5-8-6(12)2-1-3-7(8)13-9(5)11/h1-3,12H,4H2.
What are the key properties of 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol?
3-(chloromethyl)-2-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 3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol is sourced from PubChem (CID 130970873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).