ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate

C14H24O5S — CID 160770913

IUPACethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCOC(=O)C(C)CSC(C)=O
InChIInChI=1S/C8H14O3S.C6H10O2/c1-4-11-8(10)6(2)5-12-7(3)9;1-4-8-6(7)5(2)3/h6H,4-5H2,1-3H3;2,4H2,1,3H3
InChIKeyRZHMVRIUNDEXKQ-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.59
Rot. Bonds6

About ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate

ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate (PubChem CID 160770913) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
PubChem CID160770913
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Nameethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCOC(=O)C(C)CSC(C)=O
InChIInChI=1S/C8H14O3S.C6H10O2/c1-4-11-8(10)6(2)5-12-7(3)9;1-4-8-6(7)5(2)3/h6H,4-5H2,1-3H3;2,4H2,1,3H3
InChIKeyRZHMVRIUNDEXKQ-UHFFFAOYSA-N
XLogP2.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate
CID 160705791
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
CID 54535133

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate?
The IUPAC name of ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate (CID 160770913) is ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.CCOC(=O)C(C)CSC(C)=O.
What is the InChIKey of ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate?
The InChIKey is RZHMVRIUNDEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S.C6H10O2/c1-4-11-8(10)6(2)5-12-7(3)9;1-4-8-6(7)5(2)3/h6H,4-5H2,1-3H3;2,4H2,1,3H3.
What are the key properties of ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate?
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate has a molecular weight of 304.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 160770913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).