2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

C16H19FO2S — CID 147735751

IUPAC2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCC1=C(O)CC(CCSc2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H19FO2S/c1-2-14-15(18)9-11(10-16(14)19)7-8-20-13-5-3-12(17)4-6-13/h3-6,11,18H,2,7-10H2,1H3
InChIKeyGZIIUVSKMDZYFR-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.51
Rot. Bonds5

About 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 147735751) has the molecular formula C16H19FO2S and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID147735751
Molecular FormulaC16H19FO2S
Molecular Weight294.39 g/mol
Exact Mass294.11
IUPAC Name2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCC1=C(O)CC(CCSc2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H19FO2S/c1-2-14-15(18)9-11(10-16(14)19)7-8-20-13-5-3-12(17)4-6-13/h3-6,11,18H,2,7-10H2,1H3
InChIKeyGZIIUVSKMDZYFR-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (CID 147735751) is 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is CCC1=C(O)CC(CCSc2ccc(F)cc2)CC1=O.
What is the InChIKey of 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is GZIIUVSKMDZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2S/c1-2-14-15(18)9-11(10-16(14)19)7-8-20-13-5-3-12(17)4-6-13/h3-6,11,18H,2,7-10H2,1H3.
What are the key properties of 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 294.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 147735751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).