methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate

C15H17FO2S — CID 90970530

IUPACmethyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CCC1CSc1ccc(F)cc1
InChIInChI=1S/C15H17FO2S/c1-18-15(17)14-5-3-2-4-11(14)10-19-13-8-6-12(16)7-9-13/h2-3,6-9,11,14H,4-5,10H2,1H3
InChIKeyITODPGPVQUESKR-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.67
Rot. Bonds4

About methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate

methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 90970530) has the molecular formula C15H17FO2S and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate
PubChem CID90970530
Molecular FormulaC15H17FO2S
Molecular Weight280.36 g/mol
Exact Mass280.09
IUPAC Namemethyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CCC1CSc1ccc(F)cc1
InChIInChI=1S/C15H17FO2S/c1-18-15(17)14-5-3-2-4-11(14)10-19-13-8-6-12(16)7-9-13/h2-3,6-9,11,14H,4-5,10H2,1H3
InChIKeyITODPGPVQUESKR-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid
CID 86596137
(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide
CID 10268506
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl 2-[2-(4-fluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83931003
methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 101433552
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
methyl 1-[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252006
methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate
CID 53348826

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate (CID 90970530) is methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=CCC1CSc1ccc(F)cc1.
What is the InChIKey of methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is ITODPGPVQUESKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2S/c1-18-15(17)14-5-3-2-4-11(14)10-19-13-8-6-12(16)7-9-13/h2-3,6-9,11,14H,4-5,10H2,1H3.
What are the key properties of methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate?
methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90970530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).