methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate

C9H16O3S — CID 58307936

IUPACmethyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
SMILESCOC(=O)[C@H](CS)CC(=O)C(C)C
InChIInChI=1S/C9H16O3S/c1-6(2)8(10)4-7(5-13)9(11)12-3/h6-7,13H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyYSOHYQVGWUQTCU-ZETCQYMHSA-N
MW204.29 g/mol
LogP1.32
Rot. Bonds5

About methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate

methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate (PubChem CID 58307936) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
PubChem CID58307936
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
SMILESCOC(=O)[C@H](CS)CC(=O)C(C)C
InChIInChI=1S/C9H16O3S/c1-6(2)8(10)4-7(5-13)9(11)12-3/h6-7,13H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyYSOHYQVGWUQTCU-ZETCQYMHSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.32
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 3,5-dimethyl-4-oxohexanoate
CID 12576878
Methyl 4-oxo-2-(sulfanylmethyl)pentanoate
CID 14666561
Methyl 4-methyl-3-sulfanylhexanoate
CID 54018196
Methyl 2,6,6-trimethyl-4-oxo-5-sulfanylheptanoate
CID 57094887
Methyl 6-methyl-4-oxo-3-propan-2-yl-2-sulfanylheptanoate
CID 57147069
Methyl 3-ethyl-4-oxo-2-sulfanylheptanoate
CID 57426451
Methyl 3-ethyl-5-methyl-4-oxohexanoate
CID 58031993
methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate
CID 58032074
Methyl 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate
CID 58226652
methyl (3S)-3,5-dimethyl-4-oxohexanoate
CID 59615793
methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate
CID 59615803
methyl (3R)-3-ethyl-5-methyl-4-oxohexanoate
CID 59615828

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The IUPAC name of methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate (CID 58307936) is methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate.
What is the SMILES notation for methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The canonical SMILES for methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate is COC(=O)[C@H](CS)CC(=O)C(C)C.
What is the InChIKey of methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The InChIKey is YSOHYQVGWUQTCU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(2)8(10)4-7(5-13)9(11)12-3/h6-7,13H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate has a molecular weight of 204.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate is sourced from PubChem (CID 58307936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).