2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one

C23H24O2S — CID 58165881

IUPAC2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCc1cccc(C(=O)C2=C(Sc3ccccc3)CC(C)(C)CC2=O)c1C
InChIInChI=1S/C23H24O2S/c1-15-9-8-12-18(16(15)2)22(25)21-19(24)13-23(3,4)14-20(21)26-17-10-6-5-7-11-17/h5-12H,13-14H2,1-4H3
InChIKeyCFFIKDQPRARFEQ-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.92
Rot. Bonds4

About 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one

2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 58165881) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID58165881
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Name2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCc1cccc(C(=O)C2=C(Sc3ccccc3)CC(C)(C)CC2=O)c1C
InChIInChI=1S/C23H24O2S/c1-15-9-8-12-18(16(15)2)22(25)21-19(24)13-23(3,4)14-20(21)26-17-10-6-5-7-11-17/h5-12H,13-14H2,1-4H3
InChIKeyCFFIKDQPRARFEQ-UHFFFAOYSA-N
XLogP5.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one (CID 58165881) is 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one is Cc1cccc(C(=O)C2=C(Sc3ccccc3)CC(C)(C)CC2=O)c1C.
What is the InChIKey of 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is CFFIKDQPRARFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S/c1-15-9-8-12-18(16(15)2)22(25)21-19(24)13-23(3,4)14-20(21)26-17-10-6-5-7-11-17/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 364.51 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbenzoyl)-5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 58165881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).