ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate

C17H24O3S — CID 10828644

IUPACethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate
SMILESCCOC(=O)CC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C17H24O3S/c1-2-20-16(19)13-15(18)17(11-7-4-8-12-17)21-14-9-5-3-6-10-14/h3,5-6,9-10,15,18H,2,4,7-8,11-13H2,1H3
InChIKeyWRNYWZOYXNEOBI-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.80
Rot. Bonds6

About ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate

ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate (PubChem CID 10828644) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate
PubChem CID10828644
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Nameethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate
SMILESCCOC(=O)CC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C17H24O3S/c1-2-20-16(19)13-15(18)17(11-7-4-8-12-17)21-14-9-5-3-6-10-14/h3,5-6,9-10,15,18H,2,4,7-8,11-13H2,1H3
InChIKeyWRNYWZOYXNEOBI-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate 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
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Ethyl 2-[1-hydroxy-2,2-bis[(4-methylphenyl)sulfanyl]cyclohexyl]acetate
CID 401322
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate
CID 11088267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate (CID 10828644) is ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate is CCOC(=O)CC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate?
The InChIKey is WRNYWZOYXNEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-20-16(19)13-15(18)17(11-7-4-8-12-17)21-14-9-5-3-6-10-14/h3,5-6,9-10,15,18H,2,4,7-8,11-13H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate?
ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate has a molecular weight of 308.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate is sourced from PubChem (CID 10828644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).