(3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate

C19H28FNO4S — CID 166796197

IUPAC(3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
SMILESCCC(CCCO)CCOC(=O)CCSc1ccc(F)cc1NC(C)=O
InChIInChI=1S/C19H28FNO4S/c1-3-15(5-4-10-22)8-11-25-19(24)9-12-26-18-7-6-16(20)13-17(18)21-14(2)23/h6-7,13,15,22H,3-5,8-12H2,1-2H3,(H,21,23)
InChIKeyJEOZVARGMJJITA-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.00
Rot. Bonds12

About (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate

(3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate (PubChem CID 166796197) has the molecular formula C19H28FNO4S and a molecular weight of 385.50 g/mol. Its IUPAC name is (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
PubChem CID166796197
Molecular FormulaC19H28FNO4S
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name(3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
SMILESCCC(CCCO)CCOC(=O)CCSc1ccc(F)cc1NC(C)=O
InChIInChI=1S/C19H28FNO4S/c1-3-15(5-4-10-22)8-11-25-19(24)9-12-26-18-7-6-16(20)13-17(18)21-14(2)23/h6-7,13,15,22H,3-5,8-12H2,1-2H3,(H,21,23)
InChIKeyJEOZVARGMJJITA-UHFFFAOYSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate (CID 166796197) is (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate is CCC(CCCO)CCOC(=O)CCSc1ccc(F)cc1NC(C)=O.
What is the InChIKey of (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is JEOZVARGMJJITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO4S/c1-3-15(5-4-10-22)8-11-25-19(24)9-12-26-18-7-6-16(20)13-17(18)21-14(2)23/h6-7,13,15,22H,3-5,8-12H2,1-2H3,(H,21,23).
What are the key properties of (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate?
(3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 385.50 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 166796197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).