ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate

C16H20O4S — CID 10757204

IUPACethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCCC1Sc1ccc(OC)cc1
InChIInChI=1S/C16H20O4S/c1-3-20-16(18)15-13(17)5-4-6-14(15)21-12-9-7-11(19-2)8-10-12/h7-10,14-15H,3-6H2,1-2H3
InChIKeyXRPZUHABLSVTCP-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate

ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate (PubChem CID 10757204) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate
PubChem CID10757204
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCCC1Sc1ccc(OC)cc1
InChIInChI=1S/C16H20O4S/c1-3-20-16(18)15-13(17)5-4-6-14(15)21-12-9-7-11(19-2)8-10-12/h7-10,14-15H,3-6H2,1-2H3
InChIKeyXRPZUHABLSVTCP-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate (CID 10757204) is ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CCCC1Sc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is XRPZUHABLSVTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-3-20-16(18)15-13(17)5-4-6-14(15)21-12-9-7-11(19-2)8-10-12/h7-10,14-15H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate?
ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfanyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10757204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).