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

C15H17FO3S — CID 69232235

IUPACethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Sc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C15H17FO3S/c1-2-19-15(18)10-3-8-14(13(17)9-10)20-12-6-4-11(16)5-7-12/h4-7,10,14H,2-3,8-9H2,1H3
InChIKeyLOTWKXMSJPSDKV-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.22
Rot. Bonds4

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

ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate (PubChem CID 69232235) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate
PubChem CID69232235
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Nameethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Sc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C15H17FO3S/c1-2-19-15(18)10-3-8-14(13(17)9-10)20-12-6-4-11(16)5-7-12/h4-7,10,14H,2-3,8-9H2,1H3
InChIKeyLOTWKXMSJPSDKV-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 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate (CID 69232235) is ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(Sc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate?
The InChIKey is LOTWKXMSJPSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-2-19-15(18)10-3-8-14(13(17)9-10)20-12-6-4-11(16)5-7-12/h4-7,10,14H,2-3,8-9H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate?
ethyl 4-(4-fluorophenyl)sulfanyl-3-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 4-(4-fluorophenyl)sulfanyl-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 69232235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).