5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one

C11H20OS — CID 3020467

IUPAC5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one
SMILESCSC(C)(C)C1CCC(C)CC1=O
InChIInChI=1S/C11H20OS/c1-8-5-6-9(10(12)7-8)11(2,3)13-4/h8-9H,5-7H2,1-4H3
InChIKeyHJFSNLWDUINFTB-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.13
Rot. Bonds2

About 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one

5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one (PubChem CID 3020467) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one
PubChem CID3020467
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one
SMILESCSC(C)(C)C1CCC(C)CC1=O
InChIInChI=1S/C11H20OS/c1-8-5-6-9(10(12)7-8)11(2,3)13-4/h8-9H,5-7H2,1-4H3
InChIKeyHJFSNLWDUINFTB-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one?
The IUPAC name of 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one (CID 3020467) is 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one?
The canonical SMILES for 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one is CSC(C)(C)C1CCC(C)CC1=O.
What is the InChIKey of 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one?
The InChIKey is HJFSNLWDUINFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-8-5-6-9(10(12)7-8)11(2,3)13-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one?
5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one has a molecular weight of 200.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 3020467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).