ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate

C17H23FO3S — CID 102444906

IUPACethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)(Sc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C17H23FO3S/c1-2-21-16(20)17(18,22-14-11-7-4-8-12-14)15(19)13-9-5-3-6-10-13/h4,7-8,11-13,15,19H,2-3,5-6,9-10H2,1H3
InChIKeySSWQVZFCKQZKCP-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.95
Rot. Bonds6

About ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate

ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate (PubChem CID 102444906) has the molecular formula C17H23FO3S and a molecular weight of 326.43 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate
PubChem CID102444906
Molecular FormulaC17H23FO3S
Molecular Weight326.43 g/mol
Exact Mass326.14
IUPAC Nameethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)(Sc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C17H23FO3S/c1-2-21-16(20)17(18,22-14-11-7-4-8-12-14)15(19)13-9-5-3-6-10-13/h4,7-8,11-13,15,19H,2-3,5-6,9-10H2,1H3
InChIKeySSWQVZFCKQZKCP-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
6-[2-[4-(4-Fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 23038982
(4R,6R)-6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 54225907
(4S,6S)-6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 70360233
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate?
The IUPAC name of ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate (CID 102444906) is ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate is CCOC(=O)C(F)(Sc1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate?
The InChIKey is SSWQVZFCKQZKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3S/c1-2-21-16(20)17(18,22-14-11-7-4-8-12-14)15(19)13-9-5-3-6-10-13/h4,7-8,11-13,15,19H,2-3,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate?
ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate has a molecular weight of 326.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate is sourced from PubChem (CID 102444906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).