ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate

C17H22O3S — CID 22026134

IUPACethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SCc1ccc(OC)cc1
InChIInChI=1S/C17H22O3S/c1-3-20-17(18)15-6-4-5-7-16(15)21-12-13-8-10-14(19-2)11-9-13/h6,8-11,16H,3-5,7,12H2,1-2H3
InChIKeyNUFQKIZGYPLJOA-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.97
Rot. Bonds6

About ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate

ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate (PubChem CID 22026134) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate
PubChem CID22026134
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SCc1ccc(OC)cc1
InChIInChI=1S/C17H22O3S/c1-3-20-17(18)15-6-4-5-7-16(15)21-12-13-8-10-14(19-2)11-9-13/h6,8-11,16H,3-5,7,12H2,1-2H3
InChIKeyNUFQKIZGYPLJOA-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate (CID 22026134) is ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1SCc1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate?
The InChIKey is NUFQKIZGYPLJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-3-20-17(18)15-6-4-5-7-16(15)21-12-13-8-10-14(19-2)11-9-13/h6,8-11,16H,3-5,7,12H2,1-2H3.
What are the key properties of ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate?
ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 22026134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).