8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene

C24H16F2OS — CID 155683813

IUPAC8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
SMILESFc1ccc2c(c1F)-c1cc(COc3ccccc3)sc1-c1ccccc1C2
InChIInChI=1S/C24H16F2OS/c25-21-11-10-16-12-15-6-4-5-9-19(15)24-20(22(16)23(21)26)13-18(28-24)14-27-17-7-2-1-3-8-17/h1-11,13H,12,14H2
InChIKeyWSQHVQCORYCQPV-UHFFFAOYSA-N
MW390.45 g/mol
LogP6.84
Rot. Bonds3

About 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene

8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene (PubChem CID 155683813) has the molecular formula C24H16F2OS and a molecular weight of 390.45 g/mol. Its IUPAC name is 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
PubChem CID155683813
Molecular FormulaC24H16F2OS
Molecular Weight390.45 g/mol
Exact Mass390.09
IUPAC Name8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
SMILESFc1ccc2c(c1F)-c1cc(COc3ccccc3)sc1-c1ccccc1C2
InChIInChI=1S/C24H16F2OS/c25-21-11-10-16-12-15-6-4-5-9-19(15)24-20(22(16)23(21)26)13-18(28-24)14-27-17-7-2-1-3-8-17/h1-11,13H,12,14H2
InChIKeyWSQHVQCORYCQPV-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The IUPAC name of 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene (CID 155683813) is 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene.
What is the SMILES notation for 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The canonical SMILES for 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene is Fc1ccc2c(c1F)-c1cc(COc3ccccc3)sc1-c1ccccc1C2.
What is the InChIKey of 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The InChIKey is WSQHVQCORYCQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2OS/c25-21-11-10-16-12-15-6-4-5-9-19(15)24-20(22(16)23(21)26)13-18(28-24)14-27-17-7-2-1-3-8-17/h1-11,13H,12,14H2.
What are the key properties of 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene has a molecular weight of 390.45 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-4-(phenoxymethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene is sourced from PubChem (CID 155683813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).