3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one

C11H18OS — CID 123879181

IUPAC3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCSC(C)CC1CC(=O)C=C(C)C1
InChIInChI=1S/C11H18OS/c1-8-4-10(6-9(2)13-3)7-11(12)5-8/h5,9-10H,4,6-7H2,1-3H3
InChIKeyPLULXRCTXOGMAG-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.05
Rot. Bonds3

About 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one

3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one (PubChem CID 123879181) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one
PubChem CID123879181
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCSC(C)CC1CC(=O)C=C(C)C1
InChIInChI=1S/C11H18OS/c1-8-4-10(6-9(2)13-3)7-11(12)5-8/h5,9-10H,4,6-7H2,1-3H3
InChIKeyPLULXRCTXOGMAG-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one (CID 123879181) is 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one is CSC(C)CC1CC(=O)C=C(C)C1.
What is the InChIKey of 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one?
The InChIKey is PLULXRCTXOGMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-8-4-10(6-9(2)13-3)7-11(12)5-8/h5,9-10H,4,6-7H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one?
3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one has a molecular weight of 198.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 123879181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).