[(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate

C15H18O4S3 — CID 102130916

IUPAC[(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC/C=C/CSC(=S)SC/C=C/COC(=O)C=C
InChIInChI=1S/C15H18O4S3/c1-3-13(16)18-9-5-7-11-21-15(20)22-12-8-6-10-19-14(17)4-2/h3-8H,1-2,9-12H2/b7-5+,8-6+
InChIKeyMJJNURFTDANRNS-KQQUZDAGSA-N
MW358.51 g/mol
LogP3.31
Rot. Bonds10

About [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate

[(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate (PubChem CID 102130916) has the molecular formula C15H18O4S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate
PubChem CID102130916
Molecular FormulaC15H18O4S3
Molecular Weight358.51 g/mol
Exact Mass358.04
IUPAC Name[(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC/C=C/CSC(=S)SC/C=C/COC(=O)C=C
InChIInChI=1S/C15H18O4S3/c1-3-13(16)18-9-5-7-11-21-15(20)22-12-8-6-10-19-14(17)4-2/h3-8H,1-2,9-12H2/b7-5+,8-6+
InChIKeyMJJNURFTDANRNS-KQQUZDAGSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate with MolForge

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Related Compounds

[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
methane;prop-2-enyl prop-2-enoate
CID 87568259
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate
CID 76599744
but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
CID 174361149
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
[(2Z,4E)-5-ethylsulfanylpenta-2,4-dienyl] prop-2-enoate
CID 88529737
2-hydroxyethyl prop-2-enoate;3-hydroxyprop-2-enyl prop-2-enoate
CID 173020025
buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
CID 175280821

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate?
The IUPAC name of [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate (CID 102130916) is [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate.
What is the SMILES notation for [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate?
The canonical SMILES for [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate is C=CC(=O)OC/C=C/CSC(=S)SC/C=C/COC(=O)C=C.
What is the InChIKey of [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate?
The InChIKey is MJJNURFTDANRNS-KQQUZDAGSA-N. The full InChI is InChI=1S/C15H18O4S3/c1-3-13(16)18-9-5-7-11-21-15(20)22-12-8-6-10-19-14(17)4-2/h3-8H,1-2,9-12H2/b7-5+,8-6+.
What are the key properties of [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate?
[(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate has a molecular weight of 358.51 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(E)-4-prop-2-enoyloxybut-2-enyl]sulfanylcarbothioylsulfanylbut-2-enyl] prop-2-enoate is sourced from PubChem (CID 102130916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).