6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole

C13H11FOS — CID 71078211

IUPAC6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole
SMILESCOc1ccc2c(c1F)CCc1ccsc1-2
InChIInChI=1S/C13H11FOS/c1-15-11-5-4-10-9(12(11)14)3-2-8-6-7-16-13(8)10/h4-7H,2-3H2,1H3
InChIKeyUIDZUYRJYREKAM-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.66
Rot. Bonds1

About 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole

6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole (PubChem CID 71078211) has the molecular formula C13H11FOS and a molecular weight of 234.29 g/mol. Its IUPAC name is 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole.

Molecular Properties

Compound Name6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole
PubChem CID71078211
Molecular FormulaC13H11FOS
Molecular Weight234.29 g/mol
Exact Mass234.05
IUPAC Name6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole
SMILESCOc1ccc2c(c1F)CCc1ccsc1-2
InChIInChI=1S/C13H11FOS/c1-15-11-5-4-10-9(12(11)14)3-2-8-6-7-16-13(8)10/h4-7H,2-3H2,1H3
InChIKeyUIDZUYRJYREKAM-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole?
The IUPAC name of 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole (CID 71078211) is 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole.
What is the SMILES notation for 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole?
The canonical SMILES for 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole is COc1ccc2c(c1F)CCc1ccsc1-2.
What is the InChIKey of 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole?
The InChIKey is UIDZUYRJYREKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FOS/c1-15-11-5-4-10-9(12(11)14)3-2-8-6-7-16-13(8)10/h4-7H,2-3H2,1H3.
What are the key properties of 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole?
6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole has a molecular weight of 234.29 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole is sourced from PubChem (CID 71078211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).