2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol

C20H23FO2S — CID 54612775

IUPAC2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol
SMILESCCSCC1CC(CC(O1)C2=CC=C(C=C2)F)(C3=CC=CC=C3)O
InChIInChI=1S/C20H23FO2S/c1-2-24-14-18-12-20(22,16-6-4-3-5-7-16)13-19(23-18)15-8-10-17(21)11-9-15/h3-11,18-19,22H,2,12-14H2,1H3
InChIKeyCBOPNSRBBJCEGV-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.90
Rot. Bonds5

About 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol

2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol (PubChem CID 54612775) has the molecular formula C20H23FO2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol.

Molecular Properties

Compound Name2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol
PubChem CID54612775
Molecular FormulaC20H23FO2S
Molecular Weight346.50 g/mol
Exact Mass346.14
IUPAC Name2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol
SMILESCCSCC1CC(CC(O1)C2=CC=C(C=C2)F)(C3=CC=CC=C3)O
InChIInChI=1S/C20H23FO2S/c1-2-24-14-18-12-20(22,16-6-4-3-5-7-16)13-19(23-18)15-8-10-17(21)11-9-15/h3-11,18-19,22H,2,12-14H2,1H3
InChIKeyCBOPNSRBBJCEGV-UHFFFAOYSA-N
XLogP3.90
TPSA54.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity380

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54684568
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
CID 54688985
5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688987
4-hydroxy-2-pentyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688988
5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688989
2-hexyl-4-hydroxy-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688990
2-butyl-4-hydroxy-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54687972
4-hydroxy-5-phenethylsulfanyl-2-phenyl-2-propyl-3H-pyran-6-one
CID 54683873
(2R,4R,6S)-2-(4-fluorophenyl)-4-methyl-6-(thiocyanatomethyl)tetrahydro-2H-pyran-4-ol
CID 42599216
(2S,4R,6R)-2-(ethylthiomethyl)-6-(4-fluorophenyl)-4-methyltetrahydro-2H-pyran-4-ol
CID 42599727
(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)tetrahydro-2,3,4-triphenyl-2H-pyran-4-ol
CID 46220728
(2R*,3S*,4R*,6S*)-Tetrahydro-2,3,4-triphenyl-6-(thiocyanatomethyl)-2H-pyran-4-ol
CID 46220729

Frequently Asked Questions

What is the IUPAC name of 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol?
The IUPAC name of 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol (CID 54612775) is 2-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol.
What is the SMILES notation for 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol?
The canonical SMILES for 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol is CCSCC1CC(CC(O1)C2=CC=C(C=C2)F)(C3=CC=CC=C3)O.
What is the InChIKey of 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol?
The InChIKey is CBOPNSRBBJCEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-2-24-14-18-12-20(22,16-6-4-3-5-7-16)13-19(23-18)15-8-10-17(21)11-9-15/h3-11,18-19,22H,2,12-14H2,1H3.
What are the key properties of 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol?
2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol has a molecular weight of 346.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol is sourced from PubChem (CID 54612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).