ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid

C11H20O3S — CID 142472594

IUPACethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid
SMILESC=C/C(OCCC)=C(\SC)C(=O)O.CC
InChIInChI=1S/C9H14O3S.C2H6/c1-4-6-12-7(5-2)8(13-3)9(10)11;1-2/h5H,2,4,6H2,1,3H3,(H,10,11);1-2H3/b8-7+;
InChIKeyVLKJJRJWLPLBGC-USRGLUTNSA-N
MW232.34 g/mol
LogP3.28
Rot. Bonds6

About ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid

ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid (PubChem CID 142472594) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid.

Molecular Properties

Compound Nameethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid
PubChem CID142472594
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nameethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid
SMILESC=C/C(OCCC)=C(\SC)C(=O)O.CC
InChIInChI=1S/C9H14O3S.C2H6/c1-4-6-12-7(5-2)8(13-3)9(10)11;1-2/h5H,2,4,6H2,1,3H3,(H,10,11);1-2H3/b8-7+;
InChIKeyVLKJJRJWLPLBGC-USRGLUTNSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid?
The IUPAC name of ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid (CID 142472594) is ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid.
What is the SMILES notation for ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid?
The canonical SMILES for ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid is C=C/C(OCCC)=C(\SC)C(=O)O.CC.
What is the InChIKey of ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid?
The InChIKey is VLKJJRJWLPLBGC-USRGLUTNSA-N. The full InChI is InChI=1S/C9H14O3S.C2H6/c1-4-6-12-7(5-2)8(13-3)9(10)11;1-2/h5H,2,4,6H2,1,3H3,(H,10,11);1-2H3/b8-7+;.
What are the key properties of ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid?
ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid has a molecular weight of 232.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-methylsulfanyl-3-propoxypenta-2,4-dienoic acid is sourced from PubChem (CID 142472594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).