methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate

C11H18O3S — CID 24977418

IUPACmethyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate
SMILESCOC(=O)C(CC1CCCCC1=O)SC
InChIInChI=1S/C11H18O3S/c1-14-11(13)10(15-2)7-8-5-3-4-6-9(8)12/h8,10H,3-7H2,1-2H3
InChIKeyOSGNBEGUVDCSHT-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate

methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate (PubChem CID 24977418) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate
PubChem CID24977418
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Namemethyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate
SMILESCOC(=O)C(CC1CCCCC1=O)SC
InChIInChI=1S/C11H18O3S/c1-14-11(13)10(15-2)7-8-5-3-4-6-9(8)12/h8,10H,3-7H2,1-2H3
InChIKeyOSGNBEGUVDCSHT-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate?
The IUPAC name of methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate (CID 24977418) is methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate is COC(=O)C(CC1CCCCC1=O)SC.
What is the InChIKey of methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate?
The InChIKey is OSGNBEGUVDCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-14-11(13)10(15-2)7-8-5-3-4-6-9(8)12/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate?
methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate has a molecular weight of 230.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-3-(2-oxocyclohexyl)propanoate is sourced from PubChem (CID 24977418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).