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

C19H39FO2S — CID 23195082

IUPAC1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCC(F)CC(C)SCC(O)COCC(CC)CCCC
InChIInChI=1S/C19H39FO2S/c1-5-8-10-17(7-3)13-22-14-19(21)15-23-16(4)12-18(20)11-9-6-2/h16-19,21H,5-15H2,1-4H3
InChIKeyVCIWCUVMOCTIDA-UHFFFAOYSA-N
MW350.58 g/mol
LogP5.62
Rot. Bonds16

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

1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol (PubChem CID 23195082) has the molecular formula C19H39FO2S and a molecular weight of 350.58 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
PubChem CID23195082
Molecular FormulaC19H39FO2S
Molecular Weight350.58 g/mol
Exact Mass350.27
IUPAC Name1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCC(F)CC(C)SCC(O)COCC(CC)CCCC
InChIInChI=1S/C19H39FO2S/c1-5-8-10-17(7-3)13-22-14-19(21)15-23-16(4)12-18(20)11-9-6-2/h16-19,21H,5-15H2,1-4H3
InChIKeyVCIWCUVMOCTIDA-UHFFFAOYSA-N
XLogP5.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol (CID 23195082) is 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol is CCCCC(F)CC(C)SCC(O)COCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The InChIKey is VCIWCUVMOCTIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39FO2S/c1-5-8-10-17(7-3)13-22-14-19(21)15-23-16(4)12-18(20)11-9-6-2/h16-19,21H,5-15H2,1-4H3.
What are the key properties of 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol has a molecular weight of 350.58 g/mol, XLogP of 5.62, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 23195082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).