4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one

C18H26OS — CID 79227739

IUPAC4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CCSc2ccccc2)C1
InChIInChI=1S/C18H26OS/c1-18(2,3)15-9-10-17(19)14(13-15)11-12-20-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3
InChIKeyJPOJRZNCBNLTQS-UHFFFAOYSA-N
MW290.47 g/mol
LogP5.20
Rot. Bonds4

About 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one

4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one (PubChem CID 79227739) has the molecular formula C18H26OS and a molecular weight of 290.47 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one
PubChem CID79227739
Molecular FormulaC18H26OS
Molecular Weight290.47 g/mol
Exact Mass290.17
IUPAC Name4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CCSc2ccccc2)C1
InChIInChI=1S/C18H26OS/c1-18(2,3)15-9-10-17(19)14(13-15)11-12-20-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3
InChIKeyJPOJRZNCBNLTQS-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.47
LogP ≤ 55.20
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-(2-phenylsulfanylethyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one (CID 79227739) is 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CCSc2ccccc2)C1.
What is the InChIKey of 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one?
The InChIKey is JPOJRZNCBNLTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26OS/c1-18(2,3)15-9-10-17(19)14(13-15)11-12-20-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one?
4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one has a molecular weight of 290.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one is sourced from PubChem (CID 79227739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).