methyl (E)-3-methylsulfanylprop-2-enoate

C5H8O2S — CID 5369323

IUPACmethyl (E)-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C/SC
InChIInChI=1S/C5H8O2S/c1-7-5(6)3-4-8-2/h3-4H,1-2H3/b4-3+
InChIKeyKAFIOMPFBSDFPP-ONEGZZNKSA-N
MW132.18 g/mol
LogP1.04
Rot. Bonds2

About methyl (E)-3-methylsulfanylprop-2-enoate

methyl (E)-3-methylsulfanylprop-2-enoate (PubChem CID 5369323) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is methyl (E)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methylsulfanylprop-2-enoate
PubChem CID5369323
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Namemethyl (E)-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C/SC
InChIInChI=1S/C5H8O2S/c1-7-5(6)3-4-8-2/h3-4H,1-2H3/b4-3+
InChIKeyKAFIOMPFBSDFPP-ONEGZZNKSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.04
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 methyl (E)-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-3-methylsulfanylprop-2-enoate (CID 5369323) is methyl (E)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-methylsulfanylprop-2-enoate is COC(=O)/C=C/SC.
What is the InChIKey of methyl (E)-3-methylsulfanylprop-2-enoate?
The InChIKey is KAFIOMPFBSDFPP-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8O2S/c1-7-5(6)3-4-8-2/h3-4H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-methylsulfanylprop-2-enoate?
methyl (E)-3-methylsulfanylprop-2-enoate has a molecular weight of 132.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 5369323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).