4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene

C18H16F2O2S — CID 123552832

IUPAC4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene
SMILESFc1cccc2c1OC1CSCC(C2)Oc2c(F)cccc2C1
InChIInChI=1S/C18H16F2O2S/c19-15-5-1-3-11-7-13-9-23-10-14(21-17(11)15)8-12-4-2-6-16(20)18(12)22-13/h1-6,13-14H,7-10H2
InChIKeyNCOXANDKUFPXRS-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.01
Rot. Bonds

About 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene

4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene (PubChem CID 123552832) has the molecular formula C18H16F2O2S and a molecular weight of 334.39 g/mol. Its IUPAC name is 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene
PubChem CID123552832
Molecular FormulaC18H16F2O2S
Molecular Weight334.39 g/mol
Exact Mass334.08
IUPAC Name4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene
SMILESFc1cccc2c1OC1CSCC(C2)Oc2c(F)cccc2C1
InChIInChI=1S/C18H16F2O2S/c19-15-5-1-3-11-7-13-9-23-10-14(21-17(11)15)8-12-4-2-6-16(20)18(12)22-13/h1-6,13-14H,7-10H2
InChIKeyNCOXANDKUFPXRS-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene?
The IUPAC name of 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene (CID 123552832) is 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene.
What is the SMILES notation for 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene?
The canonical SMILES for 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene is Fc1cccc2c1OC1CSCC(C2)Oc2c(F)cccc2C1.
What is the InChIKey of 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene?
The InChIKey is NCOXANDKUFPXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O2S/c19-15-5-1-3-11-7-13-9-23-10-14(21-17(11)15)8-12-4-2-6-16(20)18(12)22-13/h1-6,13-14H,7-10H2.
What are the key properties of 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene?
4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene has a molecular weight of 334.39 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene is sourced from PubChem (CID 123552832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).