5-fluoro-7-methoxy-1-benzothiophene-6-thiol

C9H7FOS2 — CID 131150647

IUPAC5-fluoro-7-methoxy-1-benzothiophene-6-thiol
SMILESCOc1c(S)c(F)cc2ccsc12
InChIInChI=1S/C9H7FOS2/c1-11-7-8(12)6(10)4-5-2-3-13-9(5)7/h2-4,12H,1H3
InChIKeyNANJNBPOKULWNX-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.34
Rot. Bonds1

About 5-fluoro-7-methoxy-1-benzothiophene-6-thiol

5-fluoro-7-methoxy-1-benzothiophene-6-thiol (PubChem CID 131150647) has the molecular formula C9H7FOS2 and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-fluoro-7-methoxy-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name5-fluoro-7-methoxy-1-benzothiophene-6-thiol
PubChem CID131150647
Molecular FormulaC9H7FOS2
Molecular Weight214.29 g/mol
Exact Mass213.99
IUPAC Name5-fluoro-7-methoxy-1-benzothiophene-6-thiol
SMILESCOc1c(S)c(F)cc2ccsc12
InChIInChI=1S/C9H7FOS2/c1-11-7-8(12)6(10)4-5-2-3-13-9(5)7/h2-4,12H,1H3
InChIKeyNANJNBPOKULWNX-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-sulfanyl-1-benzothiophen-7-ol
CID 131196097
5-fluoro-6-methoxy-1-benzothiophene-7-carbaldehyde
CID 130941216
6-methoxy-7-methyl-1-benzothiophene-5-thiol
CID 130944023
5-fluoro-7-methoxy-1-benzothiophene
CID 22171159
6,7-dimethoxy-1-benzothiophene
CID 23321121
5-(bromomethyl)-7-methoxy-1-benzothiophen-6-ol
CID 130956494
6-fluoro-7-methoxy-1-benzothiophene-2-thiol
CID 131124415
6-chloro-4-fluoro-7-methoxy-1-benzothiophene
CID 130866206
6-fluoro-7-methoxy-1-benzothiophen-4-ol
CID 130857297
5-bromo-7-ethoxy-1-benzothiophene-6-thiol
CID 131014234
6-amino-7-fluoro-1-benzothiophene-5-thiol
CID 130816569
(7-fluoro-4-methoxy-1-benzothiophen-5-yl)methanol
CID 131000571

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methoxy-1-benzothiophene-6-thiol?
The IUPAC name of 5-fluoro-7-methoxy-1-benzothiophene-6-thiol (CID 131150647) is 5-fluoro-7-methoxy-1-benzothiophene-6-thiol.
What is the SMILES notation for 5-fluoro-7-methoxy-1-benzothiophene-6-thiol?
The canonical SMILES for 5-fluoro-7-methoxy-1-benzothiophene-6-thiol is COc1c(S)c(F)cc2ccsc12.
What is the InChIKey of 5-fluoro-7-methoxy-1-benzothiophene-6-thiol?
The InChIKey is NANJNBPOKULWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FOS2/c1-11-7-8(12)6(10)4-5-2-3-13-9(5)7/h2-4,12H,1H3.
What are the key properties of 5-fluoro-7-methoxy-1-benzothiophene-6-thiol?
5-fluoro-7-methoxy-1-benzothiophene-6-thiol has a molecular weight of 214.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methoxy-1-benzothiophene-6-thiol is sourced from PubChem (CID 131150647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).