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

C19H38F2O2S — CID 158817505

IUPAC1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCC(F)CC(C)OCC(O)CSC(C)CC(F)CCCC
InChIInChI=1S/C19H38F2O2S/c1-5-7-9-17(20)11-15(3)23-13-19(22)14-24-16(4)12-18(21)10-8-6-2/h15-19,22H,5-14H2,1-4H3
InChIKeyIVLIVGZBDLGGSJ-UHFFFAOYSA-N
MW368.57 g/mol
LogP5.71
Rot. Bonds16

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

1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol (PubChem CID 158817505) has the molecular formula C19H38F2O2S and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
PubChem CID158817505
Molecular FormulaC19H38F2O2S
Molecular Weight368.57 g/mol
Exact Mass368.26
IUPAC Name1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCC(F)CC(C)OCC(O)CSC(C)CC(F)CCCC
InChIInChI=1S/C19H38F2O2S/c1-5-7-9-17(20)11-15(3)23-13-19(22)14-24-16(4)12-18(21)10-8-6-2/h15-19,22H,5-14H2,1-4H3
InChIKeyIVLIVGZBDLGGSJ-UHFFFAOYSA-N
XLogP5.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol (CID 158817505) is 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol is CCCCC(F)CC(C)OCC(O)CSC(C)CC(F)CCCC.
What is the InChIKey of 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The InChIKey is IVLIVGZBDLGGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F2O2S/c1-5-7-9-17(20)11-15(3)23-13-19(22)14-24-16(4)12-18(21)10-8-6-2/h15-19,22H,5-14H2,1-4H3.
What are the key properties of 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol has a molecular weight of 368.57 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 158817505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).