S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate

C21H18O3S2 — CID 123983892

IUPACS-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate
SMILESC=CC(=O)Sc1ccc(C=CCOc2ccc(SC(=O)C=C)cc2)cc1
InChIInChI=1S/C21H18O3S2/c1-3-20(22)25-18-11-7-16(8-12-18)6-5-15-24-17-9-13-19(14-10-17)26-21(23)4-2/h3-14H,1-2,15H2
InChIKeyNQOVXHZMXFCQLU-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.39
Rot. Bonds8

About S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate

S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate (PubChem CID 123983892) has the molecular formula C21H18O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate
PubChem CID123983892
Molecular FormulaC21H18O3S2
Molecular Weight382.51 g/mol
Exact Mass382.07
IUPAC NameS-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate
SMILESC=CC(=O)Sc1ccc(C=CCOc2ccc(SC(=O)C=C)cc2)cc1
InChIInChI=1S/C21H18O3S2/c1-3-20(22)25-18-11-7-16(8-12-18)6-5-15-24-17-9-13-19(14-10-17)26-21(23)4-2/h3-14H,1-2,15H2
InChIKeyNQOVXHZMXFCQLU-UHFFFAOYSA-N
XLogP5.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenoxy]propyl prop-2-enoate
CID 155241809
3-(4-prop-2-enoyloxyphenyl)prop-2-enyl prop-2-enoate
CID 54376177
S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
CID 678954
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
S-(4-bromophenyl) prop-2-enethioate
CID 57182888
[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
CID 10611366
1-methoxy-4-(3-phenoxyprop-1-enyl)benzene
CID 67215625
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
1-prop-2-enoxy-4-[(4-prop-2-enoxyphenyl)disulfanyl]benzene
CID 22556356
2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155242065
(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one
CID 143092224

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate?
The IUPAC name of S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate (CID 123983892) is S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate.
What is the SMILES notation for S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate?
The canonical SMILES for S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate is C=CC(=O)Sc1ccc(C=CCOc2ccc(SC(=O)C=C)cc2)cc1.
What is the InChIKey of S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate?
The InChIKey is NQOVXHZMXFCQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S2/c1-3-20(22)25-18-11-7-16(8-12-18)6-5-15-24-17-9-13-19(14-10-17)26-21(23)4-2/h3-14H,1-2,15H2.
What are the key properties of S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate?
S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate has a molecular weight of 382.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate is sourced from PubChem (CID 123983892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).