ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate

C11H18O2S — CID 177194537

IUPACethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate
SMILESCCOC(=O)CCC1=C(C)CC(C)S1
InChIInChI=1S/C11H18O2S/c1-4-13-11(12)6-5-10-8(2)7-9(3)14-10/h9H,4-7H2,1-3H3
InChIKeySJBGJFHUSPDLKU-UHFFFAOYSA-N
MW214.33 g/mol
LogP3.13
Rot. Bonds4

About ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate

ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate (PubChem CID 177194537) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate
PubChem CID177194537
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate
SMILESCCOC(=O)CCC1=C(C)CC(C)S1
InChIInChI=1S/C11H18O2S/c1-4-13-11(12)6-5-10-8(2)7-9(3)14-10/h9H,4-7H2,1-3H3
InChIKeySJBGJFHUSPDLKU-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate?
The IUPAC name of ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate (CID 177194537) is ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate?
The canonical SMILES for ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate is CCOC(=O)CCC1=C(C)CC(C)S1.
What is the InChIKey of ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate?
The InChIKey is SJBGJFHUSPDLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-4-13-11(12)6-5-10-8(2)7-9(3)14-10/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate?
ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate has a molecular weight of 214.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate is sourced from PubChem (CID 177194537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).