1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol

C23H47FO2S — CID 161401130

IUPAC1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CSC(C)CC(F)CCCC
InChIInChI=1S/C23H47FO2S/c1-4-6-8-9-10-11-12-13-14-15-17-26-19-23(25)20-27-21(3)18-22(24)16-7-5-2/h21-23,25H,4-20H2,1-3H3
InChIKeyVUGFHSRIYZLRMV-UHFFFAOYSA-N
MW406.69 g/mol
LogP7.32
Rot. Bonds21

About 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol

1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol (PubChem CID 161401130) has the molecular formula C23H47FO2S and a molecular weight of 406.69 g/mol. Its IUPAC name is 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
PubChem CID161401130
Molecular FormulaC23H47FO2S
Molecular Weight406.69 g/mol
Exact Mass406.33
IUPAC Name1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CSC(C)CC(F)CCCC
InChIInChI=1S/C23H47FO2S/c1-4-6-8-9-10-11-12-13-14-15-17-26-19-23(25)20-27-21(3)18-22(24)16-7-5-2/h21-23,25H,4-20H2,1-3H3
InChIKeyVUGFHSRIYZLRMV-UHFFFAOYSA-N
XLogP7.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.69
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol (CID 161401130) is 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol is CCCCCCCCCCCCOCC(O)CSC(C)CC(F)CCCC.
What is the InChIKey of 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The InChIKey is VUGFHSRIYZLRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47FO2S/c1-4-6-8-9-10-11-12-13-14-15-17-26-19-23(25)20-27-21(3)18-22(24)16-7-5-2/h21-23,25H,4-20H2,1-3H3.
What are the key properties of 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol has a molecular weight of 406.69 g/mol, XLogP of 7.32, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 161401130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).