ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate

C17H23FO2S — CID 86596146

IUPACethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)CCC1CSc1ccc(F)cc1
InChIInChI=1S/C17H23FO2S/c1-3-20-17(19)16-10-12(2)4-5-13(16)11-21-15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3
InChIKeyNFFCLVGPFMVQAO-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.53
Rot. Bonds5

About ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate

ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate (PubChem CID 86596146) has the molecular formula C17H23FO2S and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate
PubChem CID86596146
Molecular FormulaC17H23FO2S
Molecular Weight310.43 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)CCC1CSc1ccc(F)cc1
InChIInChI=1S/C17H23FO2S/c1-3-20-17(19)16-10-12(2)4-5-13(16)11-21-15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3
InChIKeyNFFCLVGPFMVQAO-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70694890
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
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[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate (CID 86596146) is ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate is CCOC(=O)C1CC(C)CCC1CSc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate?
The InChIKey is NFFCLVGPFMVQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2S/c1-3-20-17(19)16-10-12(2)4-5-13(16)11-21-15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate?
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 86596146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).