ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate

C15H17FO3S — CID 69233551

IUPACethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(Sc2cccc(F)c2)C1
InChIInChI=1S/C15H17FO3S/c1-2-19-15(18)10-6-7-13(17)14(8-10)20-12-5-3-4-11(16)9-12/h3-5,9-10,14H,2,6-8H2,1H3
InChIKeyTYFZZQVVVJIYBH-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.22
Rot. Bonds4

About ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate

ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate (PubChem CID 69233551) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
PubChem CID69233551
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(Sc2cccc(F)c2)C1
InChIInChI=1S/C15H17FO3S/c1-2-19-15(18)10-6-7-13(17)14(8-10)20-12-5-3-4-11(16)9-12/h3-5,9-10,14H,2,6-8H2,1H3
InChIKeyTYFZZQVVVJIYBH-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate (CID 69233551) is ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(=O)C(Sc2cccc(F)c2)C1.
What is the InChIKey of ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is TYFZZQVVVJIYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-2-19-15(18)10-6-7-13(17)14(8-10)20-12-5-3-4-11(16)9-12/h3-5,9-10,14H,2,6-8H2,1H3.
What are the key properties of ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate?
ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 69233551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).