methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate

C7H12O3S2 — CID 22911305

IUPACmethyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)C(=O)CCS
InChIInChI=1S/C7H12O3S2/c1-10-7(9)5(4-12)6(8)2-3-11/h5,11-12H,2-4H2,1H3
InChIKeyCHHAEDJRCQQXGL-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.59
Rot. Bonds5

About methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate

methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate (PubChem CID 22911305) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate
PubChem CID22911305
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Namemethyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)C(=O)CCS
InChIInChI=1S/C7H12O3S2/c1-10-7(9)5(4-12)6(8)2-3-11/h5,11-12H,2-4H2,1H3
InChIKeyCHHAEDJRCQQXGL-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate?
The IUPAC name of methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate (CID 22911305) is methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate.
What is the SMILES notation for methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate?
The canonical SMILES for methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate is COC(=O)C(CS)C(=O)CCS.
What is the InChIKey of methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate?
The InChIKey is CHHAEDJRCQQXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-10-7(9)5(4-12)6(8)2-3-11/h5,11-12H,2-4H2,1H3.
What are the key properties of methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate?
methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate has a molecular weight of 208.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-sulfanyl-2-(sulfanylmethyl)pentanoate is sourced from PubChem (CID 22911305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).