7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione

C12H12FNS — CID 22462457

IUPAC7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
SMILESFc1ccc2c(c1)NC(=S)C1CCCC21
InChIInChI=1S/C12H12FNS/c13-7-4-5-9-8-2-1-3-10(8)12(15)14-11(9)6-7/h4-6,8,10H,1-3H2,(H,14,15)
InChIKeyXBKBZKCKYWEPOL-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.46
Rot. Bonds

About 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione

7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione (PubChem CID 22462457) has the molecular formula C12H12FNS and a molecular weight of 221.30 g/mol. Its IUPAC name is 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione.

Molecular Properties

Compound Name7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
PubChem CID22462457
Molecular FormulaC12H12FNS
Molecular Weight221.30 g/mol
Exact Mass221.07
IUPAC Name7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
SMILESFc1ccc2c(c1)NC(=S)C1CCCC21
InChIInChI=1S/C12H12FNS/c13-7-4-5-9-8-2-1-3-10(8)12(15)14-11(9)6-7/h4-6,8,10H,1-3H2,(H,14,15)
InChIKeyXBKBZKCKYWEPOL-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
The IUPAC name of 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione (CID 22462457) is 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione.
What is the SMILES notation for 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
The canonical SMILES for 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione is Fc1ccc2c(c1)NC(=S)C1CCCC21.
What is the InChIKey of 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
The InChIKey is XBKBZKCKYWEPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNS/c13-7-4-5-9-8-2-1-3-10(8)12(15)14-11(9)6-7/h4-6,8,10H,1-3H2,(H,14,15).
What are the key properties of 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione has a molecular weight of 221.30 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione is sourced from PubChem (CID 22462457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).