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

C21H31FOS — CID 162744780

IUPAC3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
SMILESOCCCSCCCCCCCCCCC#Cc1cccc(F)c1
InChIInChI=1S/C21H31FOS/c22-21-15-11-14-20(19-21)13-9-7-5-3-1-2-4-6-8-10-17-24-18-12-16-23/h11,14-15,19,23H,1-8,10,12,16-18H2
InChIKeyXPTHTVGWYDTYFC-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.80
Rot. Bonds13

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

3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol (PubChem CID 162744780) has the molecular formula C21H31FOS and a molecular weight of 350.54 g/mol. Its IUPAC name is 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
PubChem CID162744780
Molecular FormulaC21H31FOS
Molecular Weight350.54 g/mol
Exact Mass350.21
IUPAC Name3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
SMILESOCCCSCCCCCCCCCCC#Cc1cccc(F)c1
InChIInChI=1S/C21H31FOS/c22-21-15-11-14-20(19-21)13-9-7-5-3-1-2-4-6-8-10-17-24-18-12-16-23/h11,14-15,19,23H,1-8,10,12,16-18H2
InChIKeyXPTHTVGWYDTYFC-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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Related Compounds

3-[12-(4-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
CID 162744328
1-fluoro-3-(3-fluoroprop-1-ynyl)benzene
CID 91874936
2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol
CID 170688882
5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
CID 160707879
4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974433
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
CID 46849149
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
2-fluoro-5-(5-hydroxypent-1-ynyl)benzaldehyde
CID 122241679
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
The IUPAC name of 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol (CID 162744780) is 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol is OCCCSCCCCCCCCCCC#Cc1cccc(F)c1.
What is the InChIKey of 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
The InChIKey is XPTHTVGWYDTYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FOS/c22-21-15-11-14-20(19-21)13-9-7-5-3-1-2-4-6-8-10-17-24-18-12-16-23/h11,14-15,19,23H,1-8,10,12,16-18H2.
What are the key properties of 3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol?
3-[12-(3-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-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol is sourced from PubChem (CID 162744780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).