6-fluoro-7-methoxy-1-benzothiophene-2-thiol

C9H7FOS2 — CID 131124415

IUPAC6-fluoro-7-methoxy-1-benzothiophene-2-thiol
SMILESCOc1c(F)ccc2cc(S)sc12
InChIInChI=1S/C9H7FOS2/c1-11-8-6(10)3-2-5-4-7(12)13-9(5)8/h2-4,12H,1H3
InChIKeyOCJTXGYAVLIAML-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.34
Rot. Bonds1

About 6-fluoro-7-methoxy-1-benzothiophene-2-thiol

6-fluoro-7-methoxy-1-benzothiophene-2-thiol (PubChem CID 131124415) has the molecular formula C9H7FOS2 and a molecular weight of 214.29 g/mol. Its IUPAC name is 6-fluoro-7-methoxy-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name6-fluoro-7-methoxy-1-benzothiophene-2-thiol
PubChem CID131124415
Molecular FormulaC9H7FOS2
Molecular Weight214.29 g/mol
Exact Mass213.99
IUPAC Name6-fluoro-7-methoxy-1-benzothiophene-2-thiol
SMILESCOc1c(F)ccc2cc(S)sc12
InChIInChI=1S/C9H7FOS2/c1-11-8-6(10)3-2-5-4-7(12)13-9(5)8/h2-4,12H,1H3
InChIKeyOCJTXGYAVLIAML-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

6-fluoro-7-methoxy-1-benzothiophene-2-carboxylic acid
CID 67184797
6-bromo-2-fluoro-7-methoxy-1-benzothiophene
CID 131119207
2-bromo-4-fluoro-7-methoxy-1-benzothiophene
CID 83920141
7-fluoro-2-methoxy-1-benzothiophen-6-amine
CID 130956275
5-fluoro-7-methoxy-1-benzothiophene-6-thiol
CID 131150647
6-fluoro-2-methylsulfanyl-1-benzothiophene-7-thiol
CID 130898870
6-bromo-3-fluoro-2-methoxybenzenethiol
CID 171005789
6-fluoro-3-methoxy-1-benzothiophene-7-thiol
CID 130827059
5-fluoro-4-methoxy-1-benzothiophen-2-amine
CID 131075976
3,5-difluoro-4-methoxybenzenethiol
CID 50998081
7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131219137
2-methoxy-6-methylsulfanyl-1-benzothiophen-7-amine
CID 130840003

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methoxy-1-benzothiophene-2-thiol?
The IUPAC name of 6-fluoro-7-methoxy-1-benzothiophene-2-thiol (CID 131124415) is 6-fluoro-7-methoxy-1-benzothiophene-2-thiol.
What is the SMILES notation for 6-fluoro-7-methoxy-1-benzothiophene-2-thiol?
The canonical SMILES for 6-fluoro-7-methoxy-1-benzothiophene-2-thiol is COc1c(F)ccc2cc(S)sc12.
What is the InChIKey of 6-fluoro-7-methoxy-1-benzothiophene-2-thiol?
The InChIKey is OCJTXGYAVLIAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FOS2/c1-11-8-6(10)3-2-5-4-7(12)13-9(5)8/h2-4,12H,1H3.
What are the key properties of 6-fluoro-7-methoxy-1-benzothiophene-2-thiol?
6-fluoro-7-methoxy-1-benzothiophene-2-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 6-fluoro-7-methoxy-1-benzothiophene-2-thiol is sourced from PubChem (CID 131124415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).