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

C9H16O3S — CID 71437330

IUPACethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)OCCS1
InChIInChI=1S/C9H16O3S/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3
InChIKeyFXZWYSSORYVDNL-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.81
Rot. Bonds4

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

ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate (PubChem CID 71437330) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
PubChem CID71437330
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)OCCS1
InChIInChI=1S/C9H16O3S/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3
InChIKeyFXZWYSSORYVDNL-UHFFFAOYSA-N
XLogP1.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-(methylthio)valerate
CID 57509241
5-(Butylsulfanyl)oxolan-2-one
CID 57998446
Ethyl tetrahydrothiophene-2-carboxylate
CID 10931735
Diethyl 5,5'-sulfanediyldipentanoate
CID 264838
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
5-(Methylsulfanylmethyl)oxolan-2-one
CID 13539448
Propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
CID 87339807
Propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87341524
Propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
Propan-2-yl 2-(4-fluorobutylsulfanyl)pentanoate
CID 87341867
3-(Methylthio)propyl pentanoate
CID 57579304
(3-Ethylsulfanyl-4-oxopentyl) acetate
CID 11052737

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
The IUPAC name of ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate (CID 71437330) is ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate is CCOC(=O)CCC1(C)OCCS1.
What is the InChIKey of ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
The InChIKey is FXZWYSSORYVDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate?
ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate has a molecular weight of 204.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate is sourced from PubChem (CID 71437330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).