methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate

C8H14O3S — CID 11446823

IUPACmethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
SMILESCOC(=O)CCC1(C)OCCS1
InChIInChI=1S/C8H14O3S/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3
InChIKeyNGQQIPJPSARRJM-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds3

About methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate

methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate (PubChem CID 11446823) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
PubChem CID11446823
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
SMILESCOC(=O)CCC1(C)OCCS1
InChIInChI=1S/C8H14O3S/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3
InChIKeyNGQQIPJPSARRJM-UHFFFAOYSA-N
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-oxothiolane-2-carboxylate
CID 11147873
5-(Butylsulfanyl)oxolan-2-one
CID 57998446
Ethyl tetrahydrothiophene-2-carboxylate
CID 10931735
Methyl thiolane-2-carboxylate
CID 15111542
5-(2-(Methylsulfanyl)ethyl)oxolan-2-one
CID 85373383
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
Dihydro-4-(propylthio)-2(3H)-furanone
CID 13800924
Ethyl 3-oxothiolane-2-carboxylate
CID 12716254
5-(Methylsulfanylmethyl)oxolan-2-one
CID 13539448
4,5-Dihydro-5-((methylsulfinyl)methyl)-2(3H)-furanone
CID 3028406
S-(5-oxooxolan-3-yl) ethanethioate
CID 12118120
(3-Ethylsulfanyl-4-oxopentyl) acetate
CID 11052737

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate (CID 11446823) is methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate is COC(=O)CCC1(C)OCCS1.
What is the InChIKey of methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
The InChIKey is NGQQIPJPSARRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate has a molecular weight of 190.26 g/mol, XLogP of 1.42, 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-1,3-oxathiolan-2-yl)propanoate is sourced from PubChem (CID 11446823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).