3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate

C19H18O2S2 — CID 78535520

IUPAC3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(OCC=Cc1ccccc1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H18O2S2/c20-18(21-12-4-7-15-5-2-1-3-6-15)16-8-10-17(11-9-16)19-22-13-14-23-19/h1-11,19H,12-14H2
InChIKeyPMFKYMFXAWWSTC-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.04
Rot. Bonds5

About 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate

3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 78535520) has the molecular formula C19H18O2S2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID78535520
Molecular FormulaC19H18O2S2
Molecular Weight342.48 g/mol
Exact Mass342.07
IUPAC Name3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(OCC=Cc1ccccc1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H18O2S2/c20-18(21-12-4-7-15-5-2-1-3-6-15)16-8-10-17(11-9-16)19-22-13-14-23-19/h1-11,19H,12-14H2
InChIKeyPMFKYMFXAWWSTC-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744518
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate (CID 78535520) is 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate is O=C(OCC=Cc1ccccc1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is PMFKYMFXAWWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S2/c20-18(21-12-4-7-15-5-2-1-3-6-15)16-8-10-17(11-9-16)19-22-13-14-23-19/h1-11,19H,12-14H2.
What are the key properties of 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate?
3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 342.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 78535520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).