methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate

C9H14O3S — CID 76764561

IUPACmethyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
SMILESCOC(=O)CCC1(C)SCCC1=O
InChIInChI=1S/C9H14O3S/c1-9(5-3-8(11)12-2)7(10)4-6-13-9/h3-6H2,1-2H3
InChIKeyMAACSGCXNFFCPS-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.40
Rot. Bonds3

About methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate

methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate (PubChem CID 76764561) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
PubChem CID76764561
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
SMILESCOC(=O)CCC1(C)SCCC1=O
InChIInChI=1S/C9H14O3S/c1-9(5-3-8(11)12-2)7(10)4-6-13-9/h3-6H2,1-2H3
InChIKeyMAACSGCXNFFCPS-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
methyl 2-[(2S)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135016374
methyl 2-[(2R)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135056431
Methylthio-(3-oxocyclohexyl)acetic acid, methyl ester
CID 577605
2-(3-Methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 22155020
Methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate
CID 57312803
methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 66908431
methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 67560886
(2R)-2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 70362798
(2S)-2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 70362799
Tert-butyl 2,2-dimethyl-3-(5-methyl-4-oxothiolan-3-yl)propanoate
CID 156177283

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate (CID 76764561) is methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate is COC(=O)CCC1(C)SCCC1=O.
What is the InChIKey of methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate?
The InChIKey is MAACSGCXNFFCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-9(5-3-8(11)12-2)7(10)4-6-13-9/h3-6H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate?
methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate has a molecular weight of 202.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate is sourced from PubChem (CID 76764561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).