17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene

C20H11FS — CID 89117295

IUPAC17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
SMILESFc1ccc2c(ccc3c2ccc2sc4ccccc4c23)c1
InChIInChI=1S/C20H11FS/c21-13-6-8-14-12(11-13)5-7-16-15(14)9-10-19-20(16)17-3-1-2-4-18(17)22-19/h1-11H
InChIKeyCJEXKBYSDZCJBP-UHFFFAOYSA-N
MW302.37 g/mol
LogP6.50
Rot. Bonds

About 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene

17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene (PubChem CID 89117295) has the molecular formula C20H11FS and a molecular weight of 302.37 g/mol. Its IUPAC name is 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene.

Molecular Properties

Compound Name17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
PubChem CID89117295
Molecular FormulaC20H11FS
Molecular Weight302.37 g/mol
Exact Mass302.06
IUPAC Name17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
SMILESFc1ccc2c(ccc3c2ccc2sc4ccccc4c23)c1
InChIInChI=1S/C20H11FS/c21-13-6-8-14-12(11-13)5-7-16-15(14)9-10-19-20(16)17-3-1-2-4-18(17)22-19/h1-11H
InChIKeyCJEXKBYSDZCJBP-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_3', 'substructure': 'N/A'}

Analyze 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The IUPAC name of 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene (CID 89117295) is 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene.
What is the SMILES notation for 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The canonical SMILES for 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene is Fc1ccc2c(ccc3c2ccc2sc4ccccc4c23)c1.
What is the InChIKey of 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The InChIKey is CJEXKBYSDZCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FS/c21-13-6-8-14-12(11-13)5-7-16-15(14)9-10-19-20(16)17-3-1-2-4-18(17)22-19/h1-11H.
What are the key properties of 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-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 17-fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene is sourced from PubChem (CID 89117295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).