methyl 5-oxo-2-sulfinylhexanoate

C7H10O4S — CID 175557255

IUPACmethyl 5-oxo-2-sulfinylhexanoate
SMILESCOC(=O)C(CCC(C)=O)=S=O
InChIInChI=1S/C7H10O4S/c1-5(8)3-4-6(12-10)7(9)11-2/h3-4H2,1-2H3
InChIKeyINSKGUKNZDYWRX-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.09
Rot. Bonds4

About methyl 5-oxo-2-sulfinylhexanoate

methyl 5-oxo-2-sulfinylhexanoate (PubChem CID 175557255) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is methyl 5-oxo-2-sulfinylhexanoate.

Molecular Properties

Compound Namemethyl 5-oxo-2-sulfinylhexanoate
PubChem CID175557255
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namemethyl 5-oxo-2-sulfinylhexanoate
SMILESCOC(=O)C(CCC(C)=O)=S=O
InChIInChI=1S/C7H10O4S/c1-5(8)3-4-6(12-10)7(9)11-2/h3-4H2,1-2H3
InChIKeyINSKGUKNZDYWRX-UHFFFAOYSA-N
XLogP-0.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-sulfinylhexanoate?
The IUPAC name of methyl 5-oxo-2-sulfinylhexanoate (CID 175557255) is methyl 5-oxo-2-sulfinylhexanoate.
What is the SMILES notation for methyl 5-oxo-2-sulfinylhexanoate?
The canonical SMILES for methyl 5-oxo-2-sulfinylhexanoate is COC(=O)C(CCC(C)=O)=S=O.
What is the InChIKey of methyl 5-oxo-2-sulfinylhexanoate?
The InChIKey is INSKGUKNZDYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5(8)3-4-6(12-10)7(9)11-2/h3-4H2,1-2H3.
What are the key properties of methyl 5-oxo-2-sulfinylhexanoate?
methyl 5-oxo-2-sulfinylhexanoate has a molecular weight of 190.22 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-sulfinylhexanoate is sourced from PubChem (CID 175557255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).