(1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene

C14H21FO2S — CID 71228386

IUPAC(1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene
SMILESCCOC(F)C(Sc1ccccc1)C(CC)OC
InChIInChI=1S/C14H21FO2S/c1-4-12(16-3)13(14(15)17-5-2)18-11-9-7-6-8-10-11/h6-10,12-14H,4-5H2,1-3H3
InChIKeyHMVASWOKVYLMLJ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.90
Rot. Bonds8

About (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene

(1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene (PubChem CID 71228386) has the molecular formula C14H21FO2S and a molecular weight of 272.38 g/mol. Its IUPAC name is (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene
PubChem CID71228386
Molecular FormulaC14H21FO2S
Molecular Weight272.38 g/mol
Exact Mass272.12
IUPAC Name(1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene
SMILESCCOC(F)C(Sc1ccccc1)C(CC)OC
InChIInChI=1S/C14H21FO2S/c1-4-12(16-3)13(14(15)17-5-2)18-11-9-7-6-8-10-11/h6-10,12-14H,4-5H2,1-3H3
InChIKeyHMVASWOKVYLMLJ-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene?
The IUPAC name of (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene (CID 71228386) is (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene.
What is the SMILES notation for (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene?
The canonical SMILES for (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene is CCOC(F)C(Sc1ccccc1)C(CC)OC.
What is the InChIKey of (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene?
The InChIKey is HMVASWOKVYLMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2S/c1-4-12(16-3)13(14(15)17-5-2)18-11-9-7-6-8-10-11/h6-10,12-14H,4-5H2,1-3H3.
What are the key properties of (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene?
(1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene has a molecular weight of 272.38 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-fluoro-3-methoxypentan-2-yl)sulfanylbenzene is sourced from PubChem (CID 71228386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).