4-tert-butyl-2-phenylsulfanylcyclohexan-1-one

C16H22OS — CID 13202672

IUPAC4-tert-butyl-2-phenylsulfanylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Sc2ccccc2)C1
InChIInChI=1S/C16H22OS/c1-16(2,3)12-9-10-14(17)15(11-12)18-13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3
InChIKeyUOZGIJAJFIRXSU-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.56
Rot. Bonds2

About 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one

4-tert-butyl-2-phenylsulfanylcyclohexan-1-one (PubChem CID 13202672) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-phenylsulfanylcyclohexan-1-one
PubChem CID13202672
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name4-tert-butyl-2-phenylsulfanylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Sc2ccccc2)C1
InChIInChI=1S/C16H22OS/c1-16(2,3)12-9-10-14(17)15(11-12)18-13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3
InChIKeyUOZGIJAJFIRXSU-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3008267
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CID 12504866
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one (CID 13202672) is 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one is CC(C)(C)C1CCC(=O)C(Sc2ccccc2)C1.
What is the InChIKey of 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one?
The InChIKey is UOZGIJAJFIRXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-16(2,3)12-9-10-14(17)15(11-12)18-13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one?
4-tert-butyl-2-phenylsulfanylcyclohexan-1-one has a molecular weight of 262.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 13202672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).