methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate

C16H21FO3S — CID 114450499

IUPACmethyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FO3S/c1-19-16(18)12-2-6-14(7-3-12)20-10-11-21-15-8-4-13(17)5-9-15/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3
InChIKeyWIHMYXZXZZLKJH-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.67
Rot. Bonds6

About methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate

methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate (PubChem CID 114450499) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
PubChem CID114450499
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Namemethyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FO3S/c1-19-16(18)12-2-6-14(7-3-12)20-10-11-21-15-8-4-13(17)5-9-15/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3
InChIKeyWIHMYXZXZZLKJH-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Ethyl 4-(3-(trifluoromethyl)phenylthio)cyclohexanecarboxylate
CID 67054663
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
Ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
CID 69233551
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604
Ethyl 2-{[(4-fluorophenyl)sulfanyl]-methyl}-5-methylcyclohexanecarboxylate
CID 86596146
Ethyl 3,3,3-trifluoro-2-[phenyl(phenylsulfanyl)methyl]propanoate
CID 101940665
1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate
CID 102440578
Ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate
CID 102444908
Ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate
CID 102444910

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate (CID 114450499) is methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCCSc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate?
The InChIKey is WIHMYXZXZZLKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-19-16(18)12-2-6-14(7-3-12)20-10-11-21-15-8-4-13(17)5-9-15/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3.
What are the key properties of methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate?
methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 114450499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).