methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate

C9H16O3S — CID 15035406

IUPACmethyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate
SMILESCOC(=O)C(C)(C)CC(=O)CSC
InChIInChI=1S/C9H16O3S/c1-9(2,8(11)12-3)5-7(10)6-13-4/h5-6H2,1-4H3
InChIKeyIQIHFQBPXQZJQB-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.51
Rot. Bonds5

About methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate

methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate (PubChem CID 15035406) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate
PubChem CID15035406
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate
SMILESCOC(=O)C(C)(C)CC(=O)CSC
InChIInChI=1S/C9H16O3S/c1-9(2,8(11)12-3)5-7(10)6-13-4/h5-6H2,1-4H3
InChIKeyIQIHFQBPXQZJQB-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate?
The IUPAC name of methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate (CID 15035406) is methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate is COC(=O)C(C)(C)CC(=O)CSC.
What is the InChIKey of methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate?
The InChIKey is IQIHFQBPXQZJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-9(2,8(11)12-3)5-7(10)6-13-4/h5-6H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate?
methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate has a molecular weight of 204.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-methylsulfanyl-4-oxopentanoate is sourced from PubChem (CID 15035406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).