2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H15BrO2S — CID 702616

IUPAC2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C(O)C1
InChIInChI=1S/C14H15BrO2S/c1-14(2)7-11(16)13(12(17)8-14)18-10-5-3-9(15)4-6-10/h3-6,16H,7-8H2,1-2H3
InChIKeyRDHYEJFFAJGIHF-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.70
Rot. Bonds2

About 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 702616) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID702616
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C(O)C1
InChIInChI=1S/C14H15BrO2S/c1-14(2)7-11(16)13(12(17)8-14)18-10-5-3-9(15)4-6-10/h3-6,16H,7-8H2,1-2H3
InChIKeyRDHYEJFFAJGIHF-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 702616) is 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C(O)C1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RDHYEJFFAJGIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-14(2)7-11(16)13(12(17)8-14)18-10-5-3-9(15)4-6-10/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 327.24 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).