ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate

C17H22F2O2S — CID 102444910

IUPACethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)(F)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H22F2O2S/c1-2-21-16(20)17(18,19)15(13-9-5-3-6-10-13)22-14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
InChIKeyUMFADAXMYOFPSD-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.93
Rot. Bonds6

About ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate

ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate (PubChem CID 102444910) has the molecular formula C17H22F2O2S and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate
PubChem CID102444910
Molecular FormulaC17H22F2O2S
Molecular Weight328.42 g/mol
Exact Mass328.13
IUPAC Nameethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)(F)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H22F2O2S/c1-2-21-16(20)17(18,19)15(13-9-5-3-6-10-13)22-14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
InChIKeyUMFADAXMYOFPSD-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
CID 162404648
Ethyl 2,2-difluoro-4-phenyl-4-(trifluoromethylsulfanyl)butanoate
CID 162411439
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate (CID 102444910) is ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate is CCOC(=O)C(F)(F)C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate?
The InChIKey is UMFADAXMYOFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2S/c1-2-21-16(20)17(18,19)15(13-9-5-3-6-10-13)22-14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate?
ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate has a molecular weight of 328.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate is sourced from PubChem (CID 102444910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).