6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C24H13F3OS — CID 135242829

IUPAC6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCc1ccc2c(c1)oc1c2ccc2c1ccc1c3ccc(C(F)(F)F)cc3sc12
InChIInChI=1S/C24H13F3OS/c1-12-2-4-14-16-6-9-19-17(22(16)28-20(14)10-12)7-8-18-15-5-3-13(24(25,26)27)11-21(15)29-23(18)19/h2-11H,1H3
InChIKeyVSXUZVQVIVDQOS-UHFFFAOYSA-N
MW406.43 g/mol
LogP8.43
Rot. Bonds

About 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 135242829) has the molecular formula C24H13F3OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID135242829
Molecular FormulaC24H13F3OS
Molecular Weight406.43 g/mol
Exact Mass406.06
IUPAC Name6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCc1ccc2c(c1)oc1c2ccc2c1ccc1c3ccc(C(F)(F)F)cc3sc12
InChIInChI=1S/C24H13F3OS/c1-12-2-4-14-16-6-9-19-17(22(16)28-20(14)10-12)7-8-18-15-5-3-13(24(25,26)27)11-21(15)29-23(18)19/h2-11H,1H3
InChIKeyVSXUZVQVIVDQOS-UHFFFAOYSA-N
XLogP8.43
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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

Launch Full Analysis

Related Compounds

[3-(Trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate
CID 2825939
3-[3,3,4,4,5,5-Hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran
CID 87631885
3-[3,3,4,4,5,5-Hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran
CID 87631930
2-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3-methyl-1-benzofuran
CID 101854045
2-Ethyl-3-[2-(2-methyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]benzofuran
CID 102453639
6-Oxa-12-thia-indeno[1,2-b]fluorene
CID 25212619
3-(3-(Naphthalen-1-yloxy)propyl)-6-phenylbenzo[b]thiophene-2-carboxylic acid
CID 90079777
3-(3-(Naphthalen-1-yloxy)propyl)-6-(o-tolyl)benzo[b]thiophene-2-carboxylic acid
CID 90080117
3-(4-Fluorophenylsulfonyl)-2-methylnaphtho[1,2-b]furan
CID 90701594
3-(4-Fluorophenyl)sulfanyl-2,4,6-trimethyl-1-benzofuran
CID 90816353
3-(4-Fluorophenyl)sulfanyl-2-methylbenzo[g][1]benzofuran
CID 91076800
2-[3,3,4,4,5,5-Hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-3-methyl-1-benzofuran
CID 101854046

Frequently Asked Questions

What is the IUPAC name of 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 135242829) is 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is Cc1ccc2c(c1)oc1c2ccc2c1ccc1c3ccc(C(F)(F)F)cc3sc12.
What is the InChIKey of 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is VSXUZVQVIVDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3OS/c1-12-2-4-14-16-6-9-19-17(22(16)28-20(14)10-12)7-8-18-15-5-3-13(24(25,26)27)11-21(15)29-23(18)19/h2-11H,1H3.
What are the key properties of 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 406.43 g/mol, XLogP of 8.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-18-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 135242829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).