dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane

C25H37F5OSSi — CID 170688970

IUPACdimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane
SMILESCC(C)OCCSCCCCCCCCCCC#C[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H37F5OSSi/c1-19(2)31-15-17-32-16-13-11-9-7-5-6-8-10-12-14-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-13,15-17H2,1-4H3
InChIKeyGCZFWJUTCWLDSN-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.51
Rot. Bonds15

About dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane

dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane (PubChem CID 170688970) has the molecular formula C25H37F5OSSi and a molecular weight of 508.71 g/mol. Its IUPAC name is dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane.

Molecular Properties

Compound Namedimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane
PubChem CID170688970
Molecular FormulaC25H37F5OSSi
Molecular Weight508.71 g/mol
Exact Mass508.23
IUPAC Namedimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane
SMILESCC(C)OCCSCCCCCCCCCCC#C[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H37F5OSSi/c1-19(2)31-15-17-32-16-13-11-9-7-5-6-8-10-12-14-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-13,15-17H2,1-4H3
InChIKeyGCZFWJUTCWLDSN-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane?
The IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane (CID 170688970) is dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane.
What is the SMILES notation for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane?
The canonical SMILES for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane is CC(C)OCCSCCCCCCCCCCC#C[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane?
The InChIKey is GCZFWJUTCWLDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F5OSSi/c1-19(2)31-15-17-32-16-13-11-9-7-5-6-8-10-12-14-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-13,15-17H2,1-4H3.
What are the key properties of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane?
dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane has a molecular weight of 508.71 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 dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]silane is sourced from PubChem (CID 170688970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).