1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone

C13H24OS — CID 65129585

IUPAC1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C13H24OS/c1-4-7-15-9-13(14)12-6-5-10(2)11(3)8-12/h10-12H,4-9H2,1-3H3
InChIKeyHHNSVUKLHFASPM-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.77
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone

1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone (PubChem CID 65129585) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
PubChem CID65129585
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C13H24OS/c1-4-7-15-9-13(14)12-6-5-10(2)11(3)8-12/h10-12H,4-9H2,1-3H3
InChIKeyHHNSVUKLHFASPM-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester
CID 92649
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5S)-rel-
CID 53880207
Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ester
CID 15775309
1,3-Cyclohexanedione, 5-(2-(ethylthio)propyl)-2-(1-oxopropyl)-
CID 93527
Menthone-8-thioacetate, (1R,4S)-
CID 21116845
Menthone-8-thioacetate, (1S,4S)-
CID 71587516
2-Butyryl-5-[2-(ethylthio)propyl]-1,3-cyclohexanedione
CID 2834754
5-Methyl-2-(1-methyl-1-(methylthio)ethyl)cyclohexan-1-one
CID 3020467
2-(1,3-Dithiolan-2-yl)-3-methyl-6-(propan-2-yl)cyclohexan-1-one
CID 3042834
1-(Methylthio)-p-menthan-3-one
CID 122898
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5R)-rel-
CID 53880208
2,6-Dimethyl-2-methylsulfanylcyclohexan-1-one
CID 130028575

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone (CID 65129585) is 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone is CCCSCC(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone?
The InChIKey is HHNSVUKLHFASPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-7-15-9-13(14)12-6-5-10(2)11(3)8-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone?
1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone has a molecular weight of 228.40 g/mol, XLogP of 3.77, 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-propylsulfanylethanone is sourced from PubChem (CID 65129585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).