3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol

C21H31FOS — CID 162744328

IUPAC3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
SMILESOCCCSCCCCCCCCCCC#Cc1ccc(F)cc1
InChIInChI=1S/C21H31FOS/c22-21-15-13-20(14-16-21)12-9-7-5-3-1-2-4-6-8-10-18-24-19-11-17-23/h13-16,23H,1-8,10-11,17-19H2
InChIKeyBPUMPRHAMQLJQF-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.80
Rot. Bonds13

About 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol

3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol (PubChem CID 162744328) has the molecular formula C21H31FOS and a molecular weight of 350.54 g/mol. Its IUPAC name is 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
PubChem CID162744328
Molecular FormulaC21H31FOS
Molecular Weight350.54 g/mol
Exact Mass350.21
IUPAC Name3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
SMILESOCCCSCCCCCCCCCCC#Cc1ccc(F)cc1
InChIInChI=1S/C21H31FOS/c22-21-15-13-20(14-16-21)12-9-7-5-3-1-2-4-6-8-10-18-24-19-11-17-23/h13-16,23H,1-8,10-11,17-19H2
InChIKeyBPUMPRHAMQLJQF-UHFFFAOYSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
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 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
The IUPAC name of 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol (CID 162744328) is 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol is OCCCSCCCCCCCCCCC#Cc1ccc(F)cc1.
What is the InChIKey of 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
The InChIKey is BPUMPRHAMQLJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FOS/c22-21-15-13-20(14-16-21)12-9-7-5-3-1-2-4-6-8-10-18-24-19-11-17-23/h13-16,23H,1-8,10-11,17-19H2.
What are the key properties of 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol has a molecular weight of 350.54 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol is sourced from PubChem (CID 162744328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).