3-fluoro-6-methoxy-1-benzothiophene-4-thiol

C9H7FOS2 — CID 131122789

IUPAC3-fluoro-6-methoxy-1-benzothiophene-4-thiol
SMILESCOc1cc(S)c2c(F)csc2c1
InChIInChI=1S/C9H7FOS2/c1-11-5-2-7(12)9-6(10)4-13-8(9)3-5/h2-4,12H,1H3
InChIKeySXYRVWQWKVXGTB-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.34
Rot. Bonds1

About 3-fluoro-6-methoxy-1-benzothiophene-4-thiol

3-fluoro-6-methoxy-1-benzothiophene-4-thiol (PubChem CID 131122789) has the molecular formula C9H7FOS2 and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-fluoro-6-methoxy-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name3-fluoro-6-methoxy-1-benzothiophene-4-thiol
PubChem CID131122789
Molecular FormulaC9H7FOS2
Molecular Weight214.29 g/mol
Exact Mass213.99
IUPAC Name3-fluoro-6-methoxy-1-benzothiophene-4-thiol
SMILESCOc1cc(S)c2c(F)csc2c1
InChIInChI=1S/C9H7FOS2/c1-11-5-2-7(12)9-6(10)4-13-8(9)3-5/h2-4,12H,1H3
InChIKeySXYRVWQWKVXGTB-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-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
6-ethoxy-3-fluoro-4-iodo-1-benzothiophene
CID 131123992
5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
CID 131196100
4-ethyl-6-methoxy-3-methyl-1-benzothiophene
CID 130985915
2-iodo-6-methoxy-1-benzothiophene-4-thiol
CID 131190913
3-fluoro-4,6-dimethyl-1-benzothiophene
CID 130956380
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
3-chloro-6-fluoro-4-methoxy-1-benzothiophene
CID 130878457
(3-fluoro-6-sulfanyl-1-benzothiophen-4-yl)methanol
CID 131000550
2-fluoro-4,6-dimethoxybenzenethiol
CID 91874712
3-fluoro-7-methoxy-4-methyl-1-benzothiophene
CID 130883958

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methoxy-1-benzothiophene-4-thiol?
The IUPAC name of 3-fluoro-6-methoxy-1-benzothiophene-4-thiol (CID 131122789) is 3-fluoro-6-methoxy-1-benzothiophene-4-thiol.
What is the SMILES notation for 3-fluoro-6-methoxy-1-benzothiophene-4-thiol?
The canonical SMILES for 3-fluoro-6-methoxy-1-benzothiophene-4-thiol is COc1cc(S)c2c(F)csc2c1.
What is the InChIKey of 3-fluoro-6-methoxy-1-benzothiophene-4-thiol?
The InChIKey is SXYRVWQWKVXGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FOS2/c1-11-5-2-7(12)9-6(10)4-13-8(9)3-5/h2-4,12H,1H3.
What are the key properties of 3-fluoro-6-methoxy-1-benzothiophene-4-thiol?
3-fluoro-6-methoxy-1-benzothiophene-4-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 3-fluoro-6-methoxy-1-benzothiophene-4-thiol is sourced from PubChem (CID 131122789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).