1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene

C24H35F3OS — CID 170688979

IUPAC1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene
SMILESCC(C)OCCCSCCCCCCCCCCC#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C24H35F3OS/c1-20(2)28-15-13-17-29-16-12-10-8-6-4-3-5-7-9-11-14-22-23(26)18-21(25)19-24(22)27/h18-20H,3-10,12-13,15-17H2,1-2H3
InChIKeyYLONNDUOYXDTER-UHFFFAOYSA-N
MW428.60 g/mol
LogP7.51
Rot. Bonds15

About 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene

1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene (PubChem CID 170688979) has the molecular formula C24H35F3OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene
PubChem CID170688979
Molecular FormulaC24H35F3OS
Molecular Weight428.60 g/mol
Exact Mass428.24
IUPAC Name1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene
SMILESCC(C)OCCCSCCCCCCCCCCC#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C24H35F3OS/c1-20(2)28-15-13-17-29-16-12-10-8-6-4-3-5-7-9-11-14-22-23(26)18-21(25)19-24(22)27/h18-20H,3-10,12-13,15-17H2,1-2H3
InChIKeyYLONNDUOYXDTER-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene (CID 170688979) is 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene is CC(C)OCCCSCCCCCCCCCCC#Cc1c(F)cc(F)cc1F.
What is the InChIKey of 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene?
The InChIKey is YLONNDUOYXDTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3OS/c1-20(2)28-15-13-17-29-16-12-10-8-6-4-3-5-7-9-11-14-22-23(26)18-21(25)19-24(22)27/h18-20H,3-10,12-13,15-17H2,1-2H3.
What are the key properties of 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene?
1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene has a molecular weight of 428.60 g/mol, XLogP of 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene is sourced from PubChem (CID 170688979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).