ethyl 3-methyl-2-methylsulfanylbut-2-enoate

C8H14O2S — CID 123804255

IUPACethyl 3-methyl-2-methylsulfanylbut-2-enoate
SMILESCCOC(=O)C(SC)=C(C)C
InChIInChI=1S/C8H14O2S/c1-5-10-8(9)7(11-4)6(2)3/h5H2,1-4H3
InChIKeyVASDBUPWXJBQDC-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3-methyl-2-methylsulfanylbut-2-enoate

ethyl 3-methyl-2-methylsulfanylbut-2-enoate (PubChem CID 123804255) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 3-methyl-2-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-methylsulfanylbut-2-enoate
PubChem CID123804255
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 3-methyl-2-methylsulfanylbut-2-enoate
SMILESCCOC(=O)C(SC)=C(C)C
InChIInChI=1S/C8H14O2S/c1-5-10-8(9)7(11-4)6(2)3/h5H2,1-4H3
InChIKeyVASDBUPWXJBQDC-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.21
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 3-methyl-2-methylsulfanylbut-2-enoate?
The IUPAC name of ethyl 3-methyl-2-methylsulfanylbut-2-enoate (CID 123804255) is ethyl 3-methyl-2-methylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl 3-methyl-2-methylsulfanylbut-2-enoate?
The canonical SMILES for ethyl 3-methyl-2-methylsulfanylbut-2-enoate is CCOC(=O)C(SC)=C(C)C.
What is the InChIKey of ethyl 3-methyl-2-methylsulfanylbut-2-enoate?
The InChIKey is VASDBUPWXJBQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5-10-8(9)7(11-4)6(2)3/h5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-methylsulfanylbut-2-enoate?
ethyl 3-methyl-2-methylsulfanylbut-2-enoate has a molecular weight of 174.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-methylsulfanylbut-2-enoate is sourced from PubChem (CID 123804255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).