ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate

C16H18ClFO2S — CID 22026131

IUPACethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SCc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFO2S/c1-2-20-16(19)13-5-3-4-6-15(13)21-10-11-7-8-12(18)9-14(11)17/h5,7-9,15H,2-4,6,10H2,1H3
InChIKeyZAUBVPWPPWNOJQ-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.75
Rot. Bonds5

About ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate

ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate (PubChem CID 22026131) has the molecular formula C16H18ClFO2S and a molecular weight of 328.84 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate
PubChem CID22026131
Molecular FormulaC16H18ClFO2S
Molecular Weight328.84 g/mol
Exact Mass328.07
IUPAC Nameethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SCc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFO2S/c1-2-20-16(19)13-5-3-4-6-15(13)21-10-11-7-8-12(18)9-14(11)17/h5,7-9,15H,2-4,6,10H2,1H3
InChIKeyZAUBVPWPPWNOJQ-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026125
Methyl 3-(4-chloro-3-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 16126758
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 25113730
ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate
CID 25113737
3-(4-Chloro-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395806
Methyl 3-(3-chloro-4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422757
Ethyl 6-[(4-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567324
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
Ethyl 6-[(4-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567327
Ethyl 6-[(2,3-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567336
Ethyl 6-[(2,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567338

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate (CID 22026131) is ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1SCc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate?
The InChIKey is ZAUBVPWPPWNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO2S/c1-2-20-16(19)13-5-3-4-6-15(13)21-10-11-7-8-12(18)9-14(11)17/h5,7-9,15H,2-4,6,10H2,1H3.
What are the key properties of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate?
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate has a molecular weight of 328.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 22026131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).