1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate

C8H12O4S — CID 20583592

IUPAC1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCSC
InChIInChI=1S/C8H12O4S/c1-11-7(9)3-4-8(10)12-5-6-13-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyAOJVZWKWKSKWGI-ONEGZZNKSA-N
MW204.25 g/mol
LogP0.62
Rot. Bonds5

About 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate

1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate (PubChem CID 20583592) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate
PubChem CID20583592
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCSC
InChIInChI=1S/C8H12O4S/c1-11-7(9)3-4-8(10)12-5-6-13-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyAOJVZWKWKSKWGI-ONEGZZNKSA-N
XLogP0.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate (CID 20583592) is 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCSC.
What is the InChIKey of 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate?
The InChIKey is AOJVZWKWKSKWGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O4S/c1-11-7(9)3-4-8(10)12-5-6-13-2/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate?
1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate has a molecular weight of 204.25 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate is sourced from PubChem (CID 20583592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).