2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone

C13H24OS — CID 65136343

IUPAC2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone
SMILESCCC(C)SCC(=O)C1CCCC(C)C1
InChIInChI=1S/C13H24OS/c1-4-11(3)15-9-13(14)12-7-5-6-10(2)8-12/h10-12H,4-9H2,1-3H3
InChIKeyMOBCRFWFSYQBRX-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.91
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone

2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone (PubChem CID 65136343) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone
PubChem CID65136343
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone
SMILESCCC(C)SCC(=O)C1CCCC(C)C1
InChIInChI=1S/C13H24OS/c1-4-11(3)15-9-13(14)12-7-5-6-10(2)8-12/h10-12H,4-9H2,1-3H3
InChIKeyMOBCRFWFSYQBRX-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone (CID 65136343) is 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone is CCC(C)SCC(=O)C1CCCC(C)C1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone?
The InChIKey is MOBCRFWFSYQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-11(3)15-9-13(14)12-7-5-6-10(2)8-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone?
2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone has a molecular weight of 228.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(3-methylcyclohexyl)ethanone is sourced from PubChem (CID 65136343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).