1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate

C9H14O4S — CID 54125586

IUPAC1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCCS
InChIInChI=1S/C9H14O4S/c1-2-12-8(10)4-5-9(11)13-6-3-7-14/h4-5,14H,2-3,6-7H2,1H3
InChIKeyNQSOYQWEWKVKPR-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.97
Rot. Bonds6

About 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate

1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate (PubChem CID 54125586) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
PubChem CID54125586
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCCS
InChIInChI=1S/C9H14O4S/c1-2-12-8(10)4-5-9(11)13-6-3-7-14/h4-5,14H,2-3,6-7H2,1H3
InChIKeyNQSOYQWEWKVKPR-UHFFFAOYSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate
CID 151007463
1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate
CID 175119003
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
bis(4-ethoxybutyl) (Z)-but-2-enedioate
CID 87899357
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
CID 130446765
CID 57489595
CID 57489595
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate (CID 54125586) is 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate is CCOC(=O)C=CC(=O)OCCCS.
What is the InChIKey of 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate?
The InChIKey is NQSOYQWEWKVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-2-12-8(10)4-5-9(11)13-6-3-7-14/h4-5,14H,2-3,6-7H2,1H3.
What are the key properties of 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate?
1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate has a molecular weight of 218.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate is sourced from PubChem (CID 54125586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).