methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate

C11H20O3S — CID 57094887

IUPACmethyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate
SMILESCOC(=O)C(C)CC(=O)C(S)C(C)(C)C
InChIInChI=1S/C11H20O3S/c1-7(10(13)14-5)6-8(12)9(15)11(2,3)4/h7,9,15H,6H2,1-5H3
InChIKeyKBKRUIWCKKMTPX-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.10
Rot. Bonds4

About methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate

methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate (PubChem CID 57094887) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate
PubChem CID57094887
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namemethyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate
SMILESCOC(=O)C(C)CC(=O)C(S)C(C)(C)C
InChIInChI=1S/C11H20O3S/c1-7(10(13)14-5)6-8(12)9(15)11(2,3)4/h7,9,15H,6H2,1-5H3
InChIKeyKBKRUIWCKKMTPX-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate?
The IUPAC name of methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate (CID 57094887) is methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate.
What is the SMILES notation for methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate?
The canonical SMILES for methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate is COC(=O)C(C)CC(=O)C(S)C(C)(C)C.
What is the InChIKey of methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate?
The InChIKey is KBKRUIWCKKMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-7(10(13)14-5)6-8(12)9(15)11(2,3)4/h7,9,15H,6H2,1-5H3.
What are the key properties of methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate?
methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate has a molecular weight of 232.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate is sourced from PubChem (CID 57094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).