2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone

C16H22O2S — CID 43800934

IUPAC2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)COC2CCCC(C)C2)cc1
InChIInChI=1S/C16H22O2S/c1-12-4-3-5-14(10-12)18-11-16(17)13-6-8-15(19-2)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3
InChIKeyMZDNFRQWHBUNMD-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.19
Rot. Bonds5

About 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone

2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 43800934) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone
PubChem CID43800934
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)COC2CCCC(C)C2)cc1
InChIInChI=1S/C16H22O2S/c1-12-4-3-5-14(10-12)18-11-16(17)13-6-8-15(19-2)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3
InChIKeyMZDNFRQWHBUNMD-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800886
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800920
1-(3-methoxyphenyl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800872
1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one
CID 43793788
2-(3-methylcyclohexyl)oxy-1-(1-methylpyrrol-2-yl)ethanone
CID 43800873
1-(furan-2-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800878
1-(4-fluorophenyl)-2-(4-methylcyclohexyl)oxyethanone
CID 43798677
1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone
CID 64728614
1-(2-fluorophenyl)-3-(3-methylcyclohexyl)oxypropan-2-one
CID 43800867
2-(4-methylpiperidin-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 116685051
1-cyclohexyl-2-(3-methylcyclohexyl)oxyethanone
CID 104751838
2-(4-methylpentan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 43799096

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone (CID 43800934) is 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)COC2CCCC(C)C2)cc1.
What is the InChIKey of 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is MZDNFRQWHBUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12-4-3-5-14(10-12)18-11-16(17)13-6-8-15(19-2)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3.
What are the key properties of 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone?
2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 278.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 43800934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).