methyl 4-oxo-2-(sulfanylmethyl)pentanoate

C7H12O3S — CID 14666561

IUPACmethyl 4-oxo-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)CC(C)=O
InChIInChI=1S/C7H12O3S/c1-5(8)3-6(4-11)7(9)10-2/h6,11H,3-4H2,1-2H3
InChIKeyNDICQWUQKVOUSP-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.68
Rot. Bonds4

About methyl 4-oxo-2-(sulfanylmethyl)pentanoate

methyl 4-oxo-2-(sulfanylmethyl)pentanoate (PubChem CID 14666561) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 4-oxo-2-(sulfanylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-(sulfanylmethyl)pentanoate
PubChem CID14666561
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 4-oxo-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)CC(C)=O
InChIInChI=1S/C7H12O3S/c1-5(8)3-6(4-11)7(9)10-2/h6,11H,3-4H2,1-2H3
InChIKeyNDICQWUQKVOUSP-UHFFFAOYSA-N
XLogP0.68
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-methyl-4-oxopentanoate
CID 12576882
methyl (2S)-2-methyl-4-oxopentanoate
CID 12000579
Methyl (2R)-2-methyl-4-oxopentanoate
CID 11286534
methyl (2R)-5,5,5-trifluoro-4-oxo-2-(sulfanylmethyl)pentanoate
CID 161546965
Methyl 2-methyl-5-sulfanylpentanoate
CID 20448845
2-Methyl-4-oxo-3-sulfanylpentanoic acid
CID 22142345
Methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate
CID 22911305
(2R)-4-oxo-2-(sulfanylmethyl)pentanoic acid
CID 58154357
4-Oxo-2-(sulfanylmethyl)pentanoic acid
CID 58158899
methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 58307936
Methyl 4-methyl-2-sulfanylpentanoate
CID 85557852
Methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate
CID 86068298

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-(sulfanylmethyl)pentanoate?
The IUPAC name of methyl 4-oxo-2-(sulfanylmethyl)pentanoate (CID 14666561) is methyl 4-oxo-2-(sulfanylmethyl)pentanoate.
What is the SMILES notation for methyl 4-oxo-2-(sulfanylmethyl)pentanoate?
The canonical SMILES for methyl 4-oxo-2-(sulfanylmethyl)pentanoate is COC(=O)C(CS)CC(C)=O.
What is the InChIKey of methyl 4-oxo-2-(sulfanylmethyl)pentanoate?
The InChIKey is NDICQWUQKVOUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(8)3-6(4-11)7(9)10-2/h6,11H,3-4H2,1-2H3.
What are the key properties of methyl 4-oxo-2-(sulfanylmethyl)pentanoate?
methyl 4-oxo-2-(sulfanylmethyl)pentanoate has a molecular weight of 176.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-(sulfanylmethyl)pentanoate is sourced from PubChem (CID 14666561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).