6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol

C9H6ClFS2 — CID 130884355

IUPAC6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol
SMILESFc1cc2cc(S)sc2cc1CCl
InChIInChI=1S/C9H6ClFS2/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3,12H,4H2
InChIKeyQYHFBNRGSCVCEK-UHFFFAOYSA-N
MW232.73 g/mol
LogP4.07
Rot. Bonds1

About 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol

6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol (PubChem CID 130884355) has the molecular formula C9H6ClFS2 and a molecular weight of 232.73 g/mol. Its IUPAC name is 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol
PubChem CID130884355
Molecular FormulaC9H6ClFS2
Molecular Weight232.73 g/mol
Exact Mass231.96
IUPAC Name6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol
SMILESFc1cc2cc(S)sc2cc1CCl
InChIInChI=1S/C9H6ClFS2/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3,12H,4H2
InChIKeyQYHFBNRGSCVCEK-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(chloromethyl)-5-fluoro-2-methoxy-1-benzothiophene
CID 131034414
6-(chloromethyl)-2-methyl-1-benzothiophen-5-ol
CID 130826737
6-(chloromethyl)-1-benzothiophene-2,5-diamine
CID 130788528
2-bromo-5,6-difluoro-1-benzothiophene
CID 130866221
5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131080789
thieno[3,2-b]thiophene-2,5-dithiol
CID 609297
2-chloro-5-ethyl-6-fluoro-1-benzothiophene
CID 131080280
(2-chloro-6-fluoro-1-benzothiophen-5-yl)methanol
CID 130805781
6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine
CID 130866214
2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
CID 130969973
6-methoxy-5-methylsulfanyl-1-benzothiophene-2-thiol
CID 130855311
7-(chloromethyl)-5-fluoro-2-iodo-1-benzothiophene
CID 130883970

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol?
The IUPAC name of 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol (CID 130884355) is 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol.
What is the SMILES notation for 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol?
The canonical SMILES for 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol is Fc1cc2cc(S)sc2cc1CCl.
What is the InChIKey of 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol?
The InChIKey is QYHFBNRGSCVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFS2/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3,12H,4H2.
What are the key properties of 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol?
6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol has a molecular weight of 232.73 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-fluoro-1-benzothiophene-2-thiol is sourced from PubChem (CID 130884355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).