(E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium

C25H20O2S2 — CID 175934632

IUPAC(E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium
SMILESO=C([O-])/C=C/c1ccsc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H6O2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-7(9)2-1-6-3-4-10-5-6/h1-15H;1-5H,(H,8,9)/q+1;/p-1/b;2-1+
InChIKeyUXTWRYWWWPSWQY-WLHGVMLRSA-M
MW416.57 g/mol
LogP5.29
Rot. Bonds5

About (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium

(E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium (PubChem CID 175934632) has the molecular formula C25H20O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Name(E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium
PubChem CID175934632
Molecular FormulaC25H20O2S2
Molecular Weight416.57 g/mol
Exact Mass416.09
IUPAC Name(E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium
SMILESO=C([O-])/C=C/c1ccsc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H6O2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-7(9)2-1-6-3-4-10-5-6/h1-15H;1-5H,(H,8,9)/q+1;/p-1/b;2-1+
InChIKeyUXTWRYWWWPSWQY-WLHGVMLRSA-M
XLogP5.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
lithium 3-phenylprop-2-enoate
CID 67041801
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
(Z)-N-[2-(dimethylamino)ethyl]-N-phenyl-3-thiophen-3-ylprop-2-enamide
CID 97435428
3-(3-fluorophenyl)prop-2-enoate
CID 53448593
(E)-4-thiophen-3-ylbut-3-enoic acid
CID 23369401

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium?
The IUPAC name of (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium (CID 175934632) is (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium is O=C([O-])/C=C/c1ccsc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium?
The InChIKey is UXTWRYWWWPSWQY-WLHGVMLRSA-M. The full InChI is InChI=1S/C18H15S.C7H6O2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-7(9)2-1-6-3-4-10-5-6/h1-15H;1-5H,(H,8,9)/q+1;/p-1/b;2-1+.
What are the key properties of (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium?
(E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium has a molecular weight of 416.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-3-ylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 175934632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).