9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole

C15H13FS — CID 177456755

IUPAC9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole
SMILESCC1(C)C=Cc2sc3ccccc3c2C=C1F
InChIInChI=1S/C15H13FS/c1-15(2)8-7-13-11(9-14(15)16)10-5-3-4-6-12(10)17-13/h3-9H,1-2H3
InChIKeyRGDIEPRBZWZTCP-UHFFFAOYSA-N
MW244.33 g/mol
LogP5.26
Rot. Bonds

About 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole

9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole (PubChem CID 177456755) has the molecular formula C15H13FS and a molecular weight of 244.33 g/mol. Its IUPAC name is 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole.

Molecular Properties

Compound Name9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole
PubChem CID177456755
Molecular FormulaC15H13FS
Molecular Weight244.33 g/mol
Exact Mass244.07
IUPAC Name9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole
SMILESCC1(C)C=Cc2sc3ccccc3c2C=C1F
InChIInChI=1S/C15H13FS/c1-15(2)8-7-13-11(9-14(15)16)10-5-3-4-6-12(10)17-13/h3-9H,1-2H3
InChIKeyRGDIEPRBZWZTCP-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.33
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole?
The IUPAC name of 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole (CID 177456755) is 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole.
What is the SMILES notation for 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole?
The canonical SMILES for 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole is CC1(C)C=Cc2sc3ccccc3c2C=C1F.
What is the InChIKey of 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole?
The InChIKey is RGDIEPRBZWZTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FS/c1-15(2)8-7-13-11(9-14(15)16)10-5-3-4-6-12(10)17-13/h3-9H,1-2H3.
What are the key properties of 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole?
9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole has a molecular weight of 244.33 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole is sourced from PubChem (CID 177456755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).