3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one

C18H24OS2 — CID 2806060

IUPAC3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
SMILESCC(C)(C)SCCSC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C18H24OS2/c1-18(2,3)21-10-9-20-17-12-15(11-16(19)13-17)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3
InChIKeyFGLLLXZNBRZFPT-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.28
Rot. Bonds5

About 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one

3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 2806060) has the molecular formula C18H24OS2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
PubChem CID2806060
Molecular FormulaC18H24OS2
Molecular Weight320.52 g/mol
Exact Mass320.13
IUPAC Name3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
SMILESCC(C)(C)SCCSC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C18H24OS2/c1-18(2,3)21-10-9-20-17-12-15(11-16(19)13-17)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3
InChIKeyFGLLLXZNBRZFPT-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one (CID 2806060) is 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one is CC(C)(C)SCCSC1=CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is FGLLLXZNBRZFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24OS2/c1-18(2,3)21-10-9-20-17-12-15(11-16(19)13-17)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one?
3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 320.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 2806060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).