7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

C20H11FS — CID 89116940

IUPAC7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESFc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1
InChIInChI=1S/C20H11FS/c21-20-11-18-16-6-5-14-9-12-3-1-2-4-13(12)10-17(14)15(16)7-8-19(18)22-20/h1-11H
InChIKeyZDCOYEZKAYEPMC-UHFFFAOYSA-N
MW302.37 g/mol
LogP6.50
Rot. Bonds

About 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (PubChem CID 89116940) has the molecular formula C20H11FS and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
PubChem CID89116940
Molecular FormulaC20H11FS
Molecular Weight302.37 g/mol
Exact Mass302.06
IUPAC Name7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESFc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1
InChIInChI=1S/C20H11FS/c21-20-11-18-16-6-5-14-9-12-3-1-2-4-13(12)10-17(14)15(16)7-8-19(18)22-20/h1-11H
InChIKeyZDCOYEZKAYEPMC-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The IUPAC name of 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (CID 89116940) is 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The canonical SMILES for 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is Fc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1.
What is the InChIKey of 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The InChIKey is ZDCOYEZKAYEPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FS/c21-20-11-18-16-6-5-14-9-12-3-1-2-4-13(12)10-17(14)15(16)7-8-19(18)22-20/h1-11H.
What are the key properties of 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene has a molecular weight of 302.37 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is sourced from PubChem (CID 89116940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).