[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate

C19H20O2S2 — CID 55380553

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
SMILESCC(CC(=O)Oc1ccc(C2SCCS2)cc1)c1ccccc1
InChIInChI=1S/C19H20O2S2/c1-14(15-5-3-2-4-6-15)13-18(20)21-17-9-7-16(8-10-17)19-22-11-12-23-19/h2-10,14,19H,11-13H2,1H3
InChIKeyBHKNFNKALXWPIX-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.26
Rot. Bonds5

About [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate

[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate (PubChem CID 55380553) has the molecular formula C19H20O2S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
PubChem CID55380553
Molecular FormulaC19H20O2S2
Molecular Weight344.50 g/mol
Exact Mass344.09
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
SMILESCC(CC(=O)Oc1ccc(C2SCCS2)cc1)c1ccccc1
InChIInChI=1S/C19H20O2S2/c1-14(15-5-3-2-4-6-15)13-18(20)21-17-9-7-16(8-10-17)19-22-11-12-23-19/h2-10,14,19H,11-13H2,1H3
InChIKeyBHKNFNKALXWPIX-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
CID 18228432
2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane
CID 19989663
(3-carbamoylphenyl) 3-phenylbutanoate
CID 87014037
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
phenyl 3-hydroxybutanoate
CID 15128113
[4-(1-bromo-3-phenylbutyl)phenyl] acetate
CID 153318188
[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71944363
ethenyl (3R)-3-phenylbutanoate
CID 10487918
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate (CID 55380553) is [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate is CC(CC(=O)Oc1ccc(C2SCCS2)cc1)c1ccccc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate?
The InChIKey is BHKNFNKALXWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S2/c1-14(15-5-3-2-4-6-15)13-18(20)21-17-9-7-16(8-10-17)19-22-11-12-23-19/h2-10,14,19H,11-13H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate?
[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate has a molecular weight of 344.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate is sourced from PubChem (CID 55380553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).