methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate

C12H20O3S — CID 11368549

IUPACmethyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)C1CSC(C(C)CC(C)C)C1=O
InChIInChI=1S/C12H20O3S/c1-7(2)5-8(3)11-10(13)9(6-16-11)12(14)15-4/h7-9,11H,5-6H2,1-4H3
InChIKeyJZUAGWVIAVUGIS-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.14
Rot. Bonds4

About methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate

methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate (PubChem CID 11368549) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
PubChem CID11368549
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Namemethyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)C1CSC(C(C)CC(C)C)C1=O
InChIInChI=1S/C12H20O3S/c1-7(2)5-8(3)11-10(13)9(6-16-11)12(14)15-4/h7-9,11H,5-6H2,1-4H3
InChIKeyJZUAGWVIAVUGIS-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-oxo-5-propylthiolane-3-carboxylate
CID 13286145
Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
Methyl 7-oxo-1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 16038244
Dujbcnnyaxtafd-uhfffaoysa-
CID 44631685
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
Thioacetic acid S-((2R,4R)-4-heptyl-5-oxo-tetrahydrofuran-2-ylmethyl)ester
CID 11254299
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
2-(3-Methylsulfanylpropanoyl)octanoic acid
CID 17786352
Ethyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434562
Propyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434824
Diethyl 4,5-diheptylthiolane-2,2-dicarboxylate
CID 18988212

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate?
The IUPAC name of methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate (CID 11368549) is methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate is COC(=O)C1CSC(C(C)CC(C)C)C1=O.
What is the InChIKey of methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate?
The InChIKey is JZUAGWVIAVUGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-7(2)5-8(3)11-10(13)9(6-16-11)12(14)15-4/h7-9,11H,5-6H2,1-4H3.
What are the key properties of methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate?
methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate has a molecular weight of 244.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 11368549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).