(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one

C17H20N2OS — CID 33299528

IUPAC(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one
SMILESCc1ccc(C)c(-n2ccnc2S[C@H]2CCCCC2=O)c1
InChIInChI=1S/C17H20N2OS/c1-12-7-8-13(2)14(11-12)19-10-9-18-17(19)21-16-6-4-3-5-15(16)20/h7-11,16H,3-6H2,1-2H3/t16-/m0/s1
InChIKeyXERUSRMXIQPFAC-INIZCTEOSA-N
MW300.43 g/mol
LogP4.09
Rot. Bonds3

About (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one

(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one (PubChem CID 33299528) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one
PubChem CID33299528
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one
SMILESCc1ccc(C)c(-n2ccnc2S[C@H]2CCCCC2=O)c1
InChIInChI=1S/C17H20N2OS/c1-12-7-8-13(2)14(11-12)19-10-9-18-17(19)21-16-6-4-3-5-15(16)20/h7-11,16H,3-6H2,1-2H3/t16-/m0/s1
InChIKeyXERUSRMXIQPFAC-INIZCTEOSA-N
XLogP4.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-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

Related Compounds

(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2379839
2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one
CID 55560358
N-cyclohexyl-1-(2,5-dimethylphenyl)imidazol-2-amine
CID 106558241
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
CID 42887155
(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2427854
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
CID 82132371
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfonyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 52666775
1-(2,5-dimethylphenyl)-N-methylimidazol-2-amine
CID 106558210
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7225108
4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134042081
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one?
The IUPAC name of (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one (CID 33299528) is (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one is Cc1ccc(C)c(-n2ccnc2S[C@H]2CCCCC2=O)c1.
What is the InChIKey of (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one?
The InChIKey is XERUSRMXIQPFAC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-7-8-13(2)14(11-12)19-10-9-18-17(19)21-16-6-4-3-5-15(16)20/h7-11,16H,3-6H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one?
(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one has a molecular weight of 300.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one is sourced from PubChem (CID 33299528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).