1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone

C14H26OS — CID 65137650

IUPAC1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C14H26OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h10-13H,5-9H2,1-4H3
InChIKeyJFYUMXXEJUFCDA-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.02
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone

1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 65137650) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID65137650
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C14H26OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h10-13H,5-9H2,1-4H3
InChIKeyJFYUMXXEJUFCDA-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
CID 65129585
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-cyclopropyl-2-(2-methylbutylsulfanyl)ethanone
CID 107752722
1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66104302
1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
CID 90160805
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
2-cyclobutyl-1-(3,4-dimethylcyclohexyl)ethanone
CID 103167882
4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
CID 116553232
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116581016
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
1-cyclopropyl-2-ethylsulfanylethanone
CID 63907128

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone (CID 65137650) is 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone is CC(C)CSCC(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is JFYUMXXEJUFCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone?
1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 242.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 65137650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).