15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene

C21H22F4OS2 — CID 14338982

IUPAC15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
SMILESCOc1c2cc(C(C)(C)C)cc1CSCc1c(F)c(F)c(F)c(c1F)CSC2
InChIInChI=1S/C21H22F4OS2/c1-21(2,3)13-5-11-7-27-9-14-16(22)15(18(24)19(25)17(14)23)10-28-8-12(6-13)20(11)26-4/h5-6H,7-10H2,1-4H3
InChIKeyZTPUWTSQSLNXLF-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.73
Rot. Bonds1

About 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene

15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene (PubChem CID 14338982) has the molecular formula C21H22F4OS2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene.

Molecular Properties

Compound Name15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
PubChem CID14338982
Molecular FormulaC21H22F4OS2
Molecular Weight430.53 g/mol
Exact Mass430.10
IUPAC Name15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
SMILESCOc1c2cc(C(C)(C)C)cc1CSCc1c(F)c(F)c(F)c(c1F)CSC2
InChIInChI=1S/C21H22F4OS2/c1-21(2,3)13-5-11-7-27-9-14-16(22)15(18(24)19(25)17(14)23)10-28-8-12(6-13)20(11)26-4/h5-6H,7-10H2,1-4H3
InChIKeyZTPUWTSQSLNXLF-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The IUPAC name of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene (CID 14338982) is 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene.
What is the SMILES notation for 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The canonical SMILES for 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene is COc1c2cc(C(C)(C)C)cc1CSCc1c(F)c(F)c(F)c(c1F)CSC2.
What is the InChIKey of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
The InChIKey is ZTPUWTSQSLNXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4OS2/c1-21(2,3)13-5-11-7-27-9-14-16(22)15(18(24)19(25)17(14)23)10-28-8-12(6-13)20(11)26-4/h5-6H,7-10H2,1-4H3.
What are the key properties of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene?
15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene has a molecular weight of 430.53 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene is sourced from PubChem (CID 14338982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).