ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate

C11H14O2S — CID 70212249

IUPACethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(C)cs1
InChIInChI=1S/C11H14O2S/c1-4-13-11(12)9(3)6-10-5-8(2)7-14-10/h5-7H,4H2,1-3H3
InChIKeyZTMVKDLCOMWOSS-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate

ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate (PubChem CID 70212249) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate
PubChem CID70212249
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(C)cs1
InChIInChI=1S/C11H14O2S/c1-4-13-11(12)9(3)6-10-5-8(2)7-14-10/h5-7H,4H2,1-3H3
InChIKeyZTMVKDLCOMWOSS-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate (CID 70212249) is ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate is CCOC(=O)C(C)=Cc1cc(C)cs1.
What is the InChIKey of ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is ZTMVKDLCOMWOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-4-13-11(12)9(3)6-10-5-8(2)7-14-10/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate?
ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 210.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 70212249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).