4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one

C17H26OS — CID 63400185

IUPAC4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one
SMILESCCc1ccc(CC2CC(C(C)(C)C)CCC2=O)s1
InChIInChI=1S/C17H26OS/c1-5-14-7-8-15(19-14)11-12-10-13(17(2,3)4)6-9-16(12)18/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyLJEJKNJIAQBEAG-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.88
Rot. Bonds3

About 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one (PubChem CID 63400185) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one
PubChem CID63400185
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one
SMILESCCc1ccc(CC2CC(C(C)(C)C)CCC2=O)s1
InChIInChI=1S/C17H26OS/c1-5-14-7-8-15(19-14)11-12-10-13(17(2,3)4)6-9-16(12)18/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyLJEJKNJIAQBEAG-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one (CID 63400185) is 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one is CCc1ccc(CC2CC(C(C)(C)C)CCC2=O)s1.
What is the InChIKey of 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one?
The InChIKey is LJEJKNJIAQBEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-5-14-7-8-15(19-14)11-12-10-13(17(2,3)4)6-9-16(12)18/h7-8,12-13H,5-6,9-11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one has a molecular weight of 278.46 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 63400185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).