methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate

C15H26O3S — CID 69476628

IUPACmethyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)CSC(C)(C)C)CCCCC1
InChIInChI=1S/C15H26O3S/c1-14(2,3)19-11-12(16)10-15(13(17)18-4)8-6-5-7-9-15/h5-11H2,1-4H3
InChIKeyOEGMGNZORAKHNC-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.60
Rot. Bonds5

About methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate

methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 69476628) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID69476628
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)CSC(C)(C)C)CCCCC1
InChIInChI=1S/C15H26O3S/c1-14(2,3)19-11-12(16)10-15(13(17)18-4)8-6-5-7-9-15/h5-11H2,1-4H3
InChIKeyOEGMGNZORAKHNC-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate (CID 69476628) is methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate is COC(=O)C1(CC(=O)CSC(C)(C)C)CCCCC1.
What is the InChIKey of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is OEGMGNZORAKHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-14(2,3)19-11-12(16)10-15(13(17)18-4)8-6-5-7-9-15/h5-11H2,1-4H3.
What are the key properties of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate?
methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 286.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 69476628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).