methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate

C9H14O3S — CID 115022687

IUPACmethyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1(C)CCSC1
InChIInChI=1S/C9H14O3S/c1-9(3-4-13-6-9)7(10)5-8(11)12-2/h3-6H2,1-2H3
InChIKeyNYCKDPDFEDVMLL-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds3

About methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate

methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate (PubChem CID 115022687) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate
PubChem CID115022687
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1(C)CCSC1
InChIInChI=1S/C9H14O3S/c1-9(3-4-13-6-9)7(10)5-8(11)12-2/h3-6H2,1-2H3
InChIKeyNYCKDPDFEDVMLL-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
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
Methyl 3-methyl-4-oxothiane-3-carboxylate
CID 290023
Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
Ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate
CID 102391622
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Dimethyl 2-ethyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]malonate
CID 12151553
Ethyl 5-methyl-3-oxo-tetrahydrothiophene-2-carboxylate
CID 12716255
Ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
CID 12716257
Methyl 5-methyl-3-oxo-tetrahydrothiophene-2-carboxylate
CID 12914976
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Ethyl 2-ethyl-4-oxothiolane-3-carboxylate
CID 13442801
Tetrahydro-2,5-dimethyl-4-oxo-3-thiophenecarboxylic acid, methyl ester
CID 15526293

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate (CID 115022687) is methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate is COC(=O)CC(=O)C1(C)CCSC1.
What is the InChIKey of methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate?
The InChIKey is NYCKDPDFEDVMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-9(3-4-13-6-9)7(10)5-8(11)12-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate?
methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate is sourced from PubChem (CID 115022687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).