18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol

C21H17F3OS — CID 23573935

IUPAC18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol
SMILESOc1cc2c(c3ccc(C(F)(F)F)cc13)-c1sccc1C1CCCCC21
InChIInChI=1S/C21H17F3OS/c22-21(23,24)11-5-6-14-16(9-11)18(25)10-17-13-4-2-1-3-12(13)15-7-8-26-20(15)19(14)17/h5-10,12-13,25H,1-4H2
InChIKeyHCKZFNWGKDIQCN-UHFFFAOYSA-N
MW374.43 g/mol
LogP7.05
Rot. Bonds

About 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol

18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol (PubChem CID 23573935) has the molecular formula C21H17F3OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol.

Molecular Properties

Compound Name18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol
PubChem CID23573935
Molecular FormulaC21H17F3OS
Molecular Weight374.43 g/mol
Exact Mass374.10
IUPAC Name18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol
SMILESOc1cc2c(c3ccc(C(F)(F)F)cc13)-c1sccc1C1CCCCC21
InChIInChI=1S/C21H17F3OS/c22-21(23,24)11-5-6-14-16(9-11)18(25)10-17-13-4-2-1-3-12(13)15-7-8-26-20(15)19(14)17/h5-10,12-13,25H,1-4H2
InChIKeyHCKZFNWGKDIQCN-UHFFFAOYSA-N
XLogP7.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.43
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol?
The IUPAC name of 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol (CID 23573935) is 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol.
What is the SMILES notation for 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol?
The canonical SMILES for 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol is Oc1cc2c(c3ccc(C(F)(F)F)cc13)-c1sccc1C1CCCCC21.
What is the InChIKey of 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol?
The InChIKey is HCKZFNWGKDIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3OS/c22-21(23,24)11-5-6-14-16(9-11)18(25)10-17-13-4-2-1-3-12(13)15-7-8-26-20(15)19(14)17/h5-10,12-13,25H,1-4H2.
What are the key properties of 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol?
18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol has a molecular weight of 374.43 g/mol, XLogP of 7.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol is sourced from PubChem (CID 23573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).