1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone

C12H22OS — CID 65131203

IUPAC1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C12H22OS/c1-4-14-8-12(13)11-6-9(2)5-10(3)7-11/h9-11H,4-8H2,1-3H3
InChIKeyLAXCRWQVXIWKCG-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.38
Rot. Bonds4

About 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone

1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone (PubChem CID 65131203) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone
PubChem CID65131203
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C12H22OS/c1-4-14-8-12(13)11-6-9(2)5-10(3)7-11/h9-11H,4-8H2,1-3H3
InChIKeyLAXCRWQVXIWKCG-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-2-ethylsulfanylethanone
CID 63907128
1-(3,5-dimethylcyclohexyl)-2-(ethylamino)ethanone
CID 116562629
1-(3,5-dimethylcyclohexyl)-2-methoxyethanone
CID 64729888
1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one
CID 105105162
1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
CID 65129585
3-amino-1-(3,5-dimethylcyclohexyl)-4-methylpentan-1-one
CID 116606386
3-methylcyclobutane-1-carboxylic acid
CID 3044406
2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone
CID 65136343
1-cyclopropyl-2-pentylsulfanylethanone
CID 107752517
N-hydroxy-3,5-dimethylcyclohexane-1-carboxamide
CID 131134005
1-(3,5-dimethylcyclohexyl)-2-ethoxy-2-methylpropan-1-one
CID 116710149
1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137650

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone (CID 65131203) is 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone is CCSCC(=O)C1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone?
The InChIKey is LAXCRWQVXIWKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-14-8-12(13)11-6-9(2)5-10(3)7-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone?
1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone has a molecular weight of 214.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-2-ethylsulfanylethanone is sourced from PubChem (CID 65131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).