2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone

C16H22O4S — CID 116751376

IUPAC2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
SMILESCOC(C(=O)C1CCCC(S(C)(=O)=O)C1)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-20-16(12-7-4-3-5-8-12)15(17)13-9-6-10-14(11-13)21(2,18)19/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3
InChIKeyMEPTYKRILXMYDK-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.55
Rot. Bonds5

About 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone

2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone (PubChem CID 116751376) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone.

Molecular Properties

Compound Name2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
PubChem CID116751376
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
SMILESCOC(C(=O)C1CCCC(S(C)(=O)=O)C1)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-20-16(12-7-4-3-5-8-12)15(17)13-9-6-10-14(11-13)21(2,18)19/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3
InChIKeyMEPTYKRILXMYDK-UHFFFAOYSA-N
XLogP2.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone 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

2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide
CID 99776355
1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
CID 103459516
3-amino-N-(3-methylsulfonylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 91645891
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
1-(2-methoxy-2-phenylacetyl)piperidine-3-sulfonamide
CID 62098751
1-(2-methoxy-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106741791
3-methylsulfonyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 79002828
2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
CID 116707952
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
CID 115786097

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone?
The IUPAC name of 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone (CID 116751376) is 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone.
What is the SMILES notation for 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone?
The canonical SMILES for 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone is COC(C(=O)C1CCCC(S(C)(=O)=O)C1)c1ccccc1.
What is the InChIKey of 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone?
The InChIKey is MEPTYKRILXMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-20-16(12-7-4-3-5-8-12)15(17)13-9-6-10-14(11-13)21(2,18)19/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3.
What are the key properties of 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone?
2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone has a molecular weight of 310.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone is sourced from PubChem (CID 116751376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).